44825290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 19 19 20 21 21 22 22 24 24 25 25 26 2 3 5 13 23 9 10 11 12 14 17 23 43 27 11 28 29 12 30 31 32 33 34 35 16 18 21 22 16 17 19 36 20 20 37 23 38 39 40 24 41 25 42 26 44 26 45 27 2 2 1 1 2 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8.9282 8.4282 9.4282 14.0561 8.0622 6.3301 12.4725 2 8.0622 7.1962 7.1962 6.3301 9.7942 5.4641 11.5263 10.6603 11.5263 9.7942 12.4725 10.6603 5.4641 4.5981 13.0561 4.5981 3.732 3.732 2.866 8.6728 8.2742 6.7976 7.5947 7.5947 6.7976 5.7196 6.1181 10.6603 9.2573 13.0099 12.2215 10.6603 6.001 4.5981 12.6651 4.5981 3.1951 -0.803 -1.669 0.0631 -1.803 -0.303 0.697 -2.6077 3.197 0.697 -0.803 1.197 -0.303 -1.303 1.197 -1.303 -0.803 -2.303 -2.303 -0.9982 -2.803 2.197 0.697 -1.803 2.697 1.197 2.197 2.697 0.5894 1.2796 -1.2779 -1.2779 1.672 1.672 -0.1953 -0.8856 -0.183 -2.613 -0.689 -0.4313 -3.423 2.507 0.077 -3.197 3.317 0.887 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 14 15 15 17 18 21 22 24 25 16 18 21 22 16 17 20 20 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 709 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0004000000000000000000000000001600000003C6080000000000058014000001E04104000000C08C1D80430C183C00002980625525070E2001021020008881908648808E032C09591942008609400C8C80F1C88808E08040080000200001008010000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(2-oxoindolin-5-yl)sulfonylpiperazin-1-yl]benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]-1-piperazinyl]benzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]benzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]benzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-[(2-oxidanylidene-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(2-ketoindolin-5-yl)sulfonylpiperazino]benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18N4O3S/c20-13-14-1-3-16(4-2-14)22-7-9-23(10-8-22)27(25,26)17-5-6-18-15(11-17)12-19(24)21-18/h1-6,11H,7-10,12H2,(H,21,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RWLFRGGGNLMHEH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.10996162 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H18N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1C2=CC=C(C=C2)C#N)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1C2=CC=C(C=C2)C#N)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.10996162 27 0 0 0 0 0 0 0 1 -1