Version2.4 2021-04-30T02:05:59Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 08-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(c(c1)S(=O)(=O)NC(C)(C)CON)OC C32141421 RHF 6-31G(d) (6D,7F) Cc1ccc(c(c1)S(=O)(=O)NC(C)(C)CON)OC C01[X(C12H20N2O4S1)] 111 C1 329 NOCC(NS(=O)(=O)c1cc(C)ccc1OC)(C)C NOCC(NS(=O)(=O)c1cc(C)ccc1OC)(C)C COc1ccc(C)cc1[S](=O)(=O)NC(C)(C)CON InChIKey=CBKGJTMRSMQDHY-UHFFFAOYSA-N InChI=1S/C12H20N2O4S/c1-9-5-6-10(17-4)11(7-9)19(15,16)14-12(2,3)8-18-13/h5-7,14H,8,13H2,1-4H3 InChI=1/C12H20N2O4S/c1-9-5-6-10(17-4)11(7-9)19(15,16)14-12(2,3)8-18-13/h5-7,14H,8,13H2,1-4H3 Cc1ccc(c(c1)S(=O)(=O)NC(C)(C)CON)OC C01[X(C12H20N2O4S1)] 111 C01 329 NOCC(NS(=O)(=O)c1cc(C)ccc1OC)(C)C NOCC(N[S@@]([O])(=O)[C]1[CH][C]([CH][CH][C]1OC)C)(C)C CO[C]1[CH][CH][C](C)[CH][C]1[S]([O])(=O)NC(C)(C)CON InChIKey=IRGZFSJTRAYSNS-UHFFFAOYSA-N InChI=1S/C12H20N2O4S/c1-9-5-6-10(17-4)11(7-9)19(15,16)14-12(2,3)8-18-13/h5-7H,8,13H2,1-4H3,(H,14,15,16) InChI=1/C12H20N2O4S/c1-9-5-6-10(17-4)11(7-9)19(15,16)14-12(2,3)8-18-13/h5-7H,8,13H2,1-4H3,(H,14,15,16)/f/h14H 1771.4614694915 -1271.7592472 1-A 6063.1419 77 252 329 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.19662 -20.60993 -20.59503 -20.53789 -20.53162 -15.61013 -15.58125 -11.32299 -11.29683 -11.28264 -11.27678 -11.26154 -11.25253 -11.25209 -11.24649 -11.24420 -11.22902 -11.20868 -11.19748 -9.16677 -6.85346 -6.85290 -6.85185 -1.46306 -1.43821 -1.43088 -1.33558 -1.23508 -1.17593 -1.12266 -1.06949 -1.04950 -1.03963 -0.98591 -0.93744 -0.92875 -0.92284 -0.88889 -0.83034 -0.80868 -0.77264 -0.74272 -0.72192 -0.71440 -0.70299 -0.69221 -0.67727 -0.67297 -0.63293 -0.63197 -0.62990 -0.62641 -0.62589 -0.61450 -0.60238 -0.58571 -0.57680 -0.56626 -0.55630 -0.54632 -0.53572 -0.53281 -0.52688 -0.52002 -0.51083 -0.49973 -0.49131 -0.48238 -0.47242 -0.46537 -0.45288 -0.44271 -0.43923 -0.42252 -0.40683 -0.35523 -0.32050 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.11165 0.13984 0.21955 0.22373 0.22706 0.24152 0.25510 0.26619 0.28184 0.28574 0.28732 0.29187 0.29816 0.29860 0.30547 0.30746 0.31123 0.31532 0.32152 0.33093 0.33986 0.34693 0.34704 0.35573 0.36385 0.37354 0.38348 0.38746 0.39844 0.40256 0.41391 0.43053 0.44492 0.44954 0.46674 0.48190 0.50509 0.51157 0.53985 0.55388 0.56972 0.59108 0.61110 0.66435 0.68165 0.70351 0.72218 0.72290 0.73429 0.74013 0.74167 0.75485 0.77877 0.78064 0.80001 0.80173 0.81423 0.82555 0.84507 0.84697 0.85468 0.86489 0.88167 0.88623 0.89375 0.90081 0.91191 0.91985 0.93912 0.94293 0.94909 0.96746 0.97713 0.98520 0.99833 1.00508 1.02015 1.03271 1.04604 1.06543 1.06686 1.10384 1.10704 1.11154 1.11532 1.11971 1.12774 1.13461 1.14275 1.14826 1.15479 1.15669 1.16353 1.16539 1.18066 1.18509 1.18762 1.19228 1.19984 1.22059 1.22277 1.22881 1.23793 1.24089 1.24425 1.25218 1.25532 1.27406 1.28105 1.28669 1.29887 1.30897 1.32892 1.33870 1.35154 1.37779 1.38672 1.40007 1.41424 1.44016 1.45344 1.46784 1.48198 1.50006 1.51571 1.52693 1.54425 1.54928 1.56741 1.60337 1.62210 1.62372 1.64557 1.65031 1.65685 1.67724 1.70253 1.70510 1.72348 1.73659 1.75045 1.75721 1.76488 1.78193 1.80002 1.81625 1.82357 1.94177 1.94345 1.96520 1.97450 2.00480 2.04149 2.05323 2.07301 2.08045 2.09923 2.11169 2.12201 2.13360 2.14652 2.15373 2.16764 2.17878 2.19047 2.19393 2.21494 2.21999 2.22484 2.23233 2.26512 2.28582 2.29591 2.31534 2.32054 2.33361 2.34229 2.39108 2.40194 2.41316 2.43389 2.43925 2.45213 2.45788 2.46211 2.47655 2.50126 2.50330 2.51672 2.51692 2.54730 2.55537 2.58157 2.58595 2.60127 2.61649 2.62013 2.63190 2.63510 2.64505 2.65099 2.66905 2.67535 2.70134 2.73677 2.74229 2.75842 2.76785 2.79222 2.83326 2.84365 2.88159 2.92638 2.93936 2.97446 2.99537 3.02808 3.04561 3.07025 3.07974 3.10663 3.13024 3.14809 3.16199 3.18359 3.23681 3.26235 3.29581 3.32300 3.36192 3.37129 3.59585 3.80049 4.15230 4.20527 4.39225 4.47026 4.48027 4.51376 4.52983 4.57136 4.59323 4.65204 4.66918 4.69011 4.76561 4.77788 4.81843 4.87548 5.00011 5.14333 5.21365 11.75931 -0.0416 4.4729 -5.5698 7.1436 |XX|YY|ZZ|XY|XZ|YZ| -97.1828 -113.5648 -130.6939 -1.2948 1.6498 4.6346 |XX|YY|ZZ|XY|XZ|YZ| 16.6311 0.2490 -16.8801 -1.2948 1.6498 4.6346 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 98.9558 57.2295 -37.8533 -20.9555 8.0749 -52.6869 31.9906 16.6216 -0.1153 -9.0154 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -4161.6273 -1554.2413 -1278.9191 69.1235 -185.2837 -64.5019 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|2.560522|2.928256|2.687090|2.860865|3.476374|4.093043|3.617075|39.533006|7.688020|10.778947|10.520194|12.440982|36.858105| |3.322781|3.986643|3.669825|3.905762|4.725849|5.537239|4.907004|41.271671|7.350364|10.135051|10.311004|12.433011|7.549081|36.858105| |2.427573|2.871161|2.831470|3.211600|3.936946|4.077969|3.370822|34.276624|7.141688|7.514970|10.978859|12.401627|7.579434|7.582845|36.858105| |2.227602|2.549746|2.500888|2.744695|3.189186|3.310122|2.904782|26.447776|5.605398|6.241462|7.181191|7.980125|6.607564|6.622389|13.633325|73.516695| |1.963815|2.226370|2.231839|2.465093|2.794996|2.794762|2.467846|21.722526|4.839784|5.055377|5.577365|5.228295|4.579090|4.580886|8.326082|24.220382|53.358707| |3.360347|4.581054|5.204771|7.906264|14.146315|8.129732|5.272415|45.898640|11.175262|7.869441|8.739677|4.722608|3.551328|4.482340|4.432195|6.101106|4.181972|73.516695| |2.912866|3.769496|4.503204|6.688923|7.998878|5.255172|3.986259|31.530038|8.248289|5.966504|6.126025|3.622924|2.876078|3.470667|3.639702|5.249786|3.779468|24.101860|36.858105| |17.548771|8.832721|5.855268|4.275137|3.948321|4.594814|6.719663|25.009363|5.288317|6.665661|4.080157|2.932090|2.667042|3.526858|2.472099|4.101997|2.743918|5.521728|2.676669|0.500000| |17.548923|8.835372|5.881215|4.286238|3.952133|4.589910|6.693601|25.116997|5.604745|6.588208|3.892211|2.663199|2.451599|3.000873|2.264704|3.688919|2.498618|5.517379|2.710959|0.302249|0.500000| |17.577049|8.844819|7.216005|4.728291|3.945339|4.167097|5.569538|22.066588|4.925141|5.522283|3.628993|2.535025|2.275581|2.930976|2.220953|3.657733|2.508127|5.494485|2.778147|0.301911|0.301930|0.500000| |6.959380|8.945350|17.706179|8.967366|5.663877|4.979916|5.680366|24.176158|5.513519|5.508636|4.078382|2.755496|2.352264|3.132405|2.491201|3.996332|2.777044|7.479925|3.912159|0.151146|0.152056|0.220847|0.500000| |4.085564|5.630004|8.935671|17.761629|8.912124|5.645909|4.969650|27.593606|6.544312|5.696932|4.910536|3.156708|2.566307|3.401235|2.983536|4.587894|3.238054|12.589988|7.387998|0.099298|0.099551|0.113041|0.218045|0.500000| |6.984605|8.880450|5.680870|4.968490|5.648922|9.019873|17.746176|48.217798|8.950168|14.143156|6.430256|4.229041|3.797742|4.809858|3.241395|5.055839|3.257525|7.603211|3.340565|0.190400|0.189024|0.140139|0.124352|0.107849|0.500000| |2.836778|3.570495|3.555905|4.317716|6.158065|6.347060|4.455335|62.180167|13.240091|10.173186|25.960514|8.944905|5.839044|6.106297|8.003826|9.002532|5.697009|14.178790|5.474374|0.076986|0.074388|0.070912|0.083213|0.107460|0.113594|0.500000| |2.759840|3.118441|2.770732|2.877307|3.476529|4.298982|3.949328|42.581957|8.013907|13.720301|9.404069|8.803417|17.633751|6.863491|5.505906|8.737349|4.986514|6.068577|2.751238|0.080509|0.074285|0.067038|0.067062|0.070643|0.120820|0.142826|0.500000| |2.381702|2.662599|2.460157|2.585993|3.036684|3.469601|3.175041|30.569830|6.189313|8.329275|7.620604|8.836091|17.588473|6.902950|6.898594|13.187505|6.778170|5.479670|2.572529|0.069804|0.063032|0.059455|0.060790|0.065301|0.092426|0.128339|0.300381|0.500000| |2.315497|2.639238|2.459595|2.649145|3.219774|3.690210|3.215950|36.696227|7.782497|9.525816|9.713526|8.821003|17.566723|5.496951|6.972057|10.480897|6.047314|6.043266|2.809555|0.066013|0.062325|0.057694|0.060247|0.066912|0.092906|0.160229|0.301649|0.300424|0.500000| |3.526243|4.397816|4.241651|4.667186|5.613568|6.066663|5.203657|39.177106|7.214580|8.809001|9.409595|8.765474|5.484038|17.554321|6.920026|10.443114|6.018251|9.321729|4.004206|0.102139|0.086244|0.087601|0.099465|0.112570|0.131614|0.172323|0.140387|0.140761|0.122941|0.500000| |2.963343|3.393149|3.158724|3.294831|3.782088|4.237344|3.952051|31.349884|6.007132|8.002737|7.547503|8.852038|6.894580|17.599575|6.935731|13.301082|6.810541|6.484613|2.982416|0.088834|0.074620|0.073997|0.077325|0.082070|0.109671|0.132229|0.169257|0.206935|0.141079|0.301160|0.500000| |3.825794|4.545062|3.915538|3.963961|4.734805|6.091588|5.887324|44.434213|7.577203|12.361232|9.180171|8.781125|6.893683|17.599578|5.500433|8.766399|4.992885|7.484891|3.255028|0.115678|0.096020|0.090744|0.091736|0.093306|0.170766|0.146950|0.205396|0.170986|0.140707|0.300657|0.301774|0.500000| |2.500226|3.010869|3.068675|3.598040|4.415210|4.279811|3.460432|33.135651|7.042468|6.929077|9.984180|8.795901|5.504781|6.941923|17.523870|16.609403|10.225005|9.225091|4.289764|0.069935|0.064054|0.064171|0.074931|0.094357|0.089347|0.231655|0.123157|0.140723|0.142031|0.208536|0.171328|0.141466|0.500000| |2.219003|2.601962|2.573621|2.926685|3.585604|3.689975|3.045889|32.500798|7.245754|7.068561|10.123696|8.815322|6.953894|5.511362|17.548493|16.584090|10.219994|7.397597|3.517465|0.062171|0.058360|0.056608|0.063332|0.076366|0.081993|0.218728|0.142113|0.170682|0.210836|0.141340|0.141336|0.123134|0.300482|0.500000| |1.821807|2.037844|2.024642|2.208393|2.488572|2.521915|2.257750|19.914226|4.496550|4.738342|4.973452|4.581138|4.395834|3.976435|6.531034|17.672592|25.856383|4.816092|2.465777|0.052072|0.047709|0.047497|0.051679|0.059145|0.061630|0.101914|0.098243|0.137216|0.122332|0.103708|0.121491|0.091866|0.155980|0.180510|0.500000| |1.949695|2.192441|2.209935|2.418981|2.680978|2.658026|2.388360|19.932053|4.423413|4.682628|4.920645|4.553085|3.977089|4.369758|6.452979|17.699114|25.865319|5.143537|2.646650|0.055890|0.050284|0.051187|0.056641|0.065281|0.064122|0.102022|0.091717|0.121630|0.104196|0.120499|0.137498|0.097972|0.176715|0.154639|0.329006|0.500000| |2.858787|3.645890|4.501490|6.633517|6.852026|4.621744|3.698834|27.100825|6.736209|5.364027|5.425777|3.419993|2.708945|3.404928|3.525679|5.230807|3.826164|16.422559|17.574812|0.073556|0.072632|0.077166|0.112284|0.228328|0.086274|0.130766|0.071539|0.068711|0.072623|0.112160|0.082849|0.087589|0.118312|0.092551|0.068688|0.075900|0.500000| |2.961999|3.804302|4.628912|6.728328|7.220145|4.928205|3.906884|28.992725|7.900057|5.628593|5.254886|3.134362|2.582034|3.038988|3.069842|4.544146|3.274553|16.458602|17.589553|0.074043|0.077658|0.079246|0.113661|0.213562|0.090913|0.124104|0.069975|0.064373|0.070324|0.095229|0.073288|0.081527|0.096777|0.083168|0.060325|0.064026|0.298508|0.500000| 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