44601668 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 9 9 9 8 8 7 7 6 6 6 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 2 3 4 7 7 7 8 8 9 9 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 24 25 26 27 27 28 28 29 5 6 9 12 30 30 30 10 11 31 10 14 10 13 14 16 18 19 15 32 17 20 21 23 33 24 34 27 35 28 36 25 37 26 38 25 26 30 24 39 40 41 42 29 43 29 44 45 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 9 1 10 13 15 32 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 6.7619 11.7619 10.7619 10.7619 7.6279 5.8958 4.6783 4.6783 6.2619 5.2619 3.732 7.2619 6.7619 3.732 7.7619 2.866 2.866 6.7619 8.2619 8.2619 8.2619 9.7619 2 2 9.2619 9.2619 7.2619 8.7619 8.2619 10.7619 4.8709 6.4519 2.866 2.866 6.1419 8.5719 7.9519 7.9519 1.4631 1.4631 9.5719 9.5719 6.9519 9.3819 8.5719 -0.067 1.6651 2.6651 0.6651 0.433 -0.567 1.6038 -0.0057 0.799 0.799 1.299 -0.933 1.6651 0.299 1.6651 1.799 -0.201 -1.799 -0.933 2.5311 0.799 1.6651 1.299 0.299 2.5311 0.799 -2.6651 -1.799 -2.6651 1.6651 2.1931 2.202 2.419 -0.821 -1.799 -0.3961 3.068 0.2621 1.609 -0.011 3.068 0.2621 -3.202 -1.799 -3.202 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 11 11 12 12 14 15 15 16 17 18 19 20 21 22 22 23 27 28 10 11 10 14 14 16 18 19 17 20 21 23 24 27 28 25 26 25 26 24 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 718 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B31804000000000000000000000000001600000003060C000000000005801F400001D04100000000C08815F1031D1B6C9900AA00326626470C2802DA11AB00999383074988868A2E09991942008689002E8C8271080000E40000000000000208000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(Z)-1-(benzenesulfonyl)-2-[4-(trifluoromethyl)phenyl]vinyl]-1H-benzimidazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(Z)-1-(benzenesulfonyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(<I>Z</I>)-1-(benzenesulfonyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1<I>H</I>-benzimidazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(Z)-1-(benzenesulfonyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(Z)-1-(phenylsulfonyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(Z)-1-besyl-2-[4-(trifluoromethyl)phenyl]vinyl]-1H-benzimidazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H15F3N2O2S/c23-22(24,25)16-12-10-15(11-13-16)14-20(30(28,29)17-6-2-1-3-7-17)21-26-18-8-4-5-9-19(18)27-21/h1-14H,(H,26,27)/b20-14- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GFNKOHYICHFZDD-ZHZULCJRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.08063339 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H15F3N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)S(=O)(=O)C(=CC2=CC=C(C=C2)C(F)(F)F)C3=NC4=CC=CC=C4N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)S(=O)(=O)/C(=C\C2=CC=C(C=C2)C(F)(F)F)/C3=NC4=CC=CC=C4N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.08063339 30 0 0 0 1 1 0 0 1 -1