55333740 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 16 16 9 9 8 8 8 7 7 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 2 2 2 2 3 4 5 8 8 8 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 19 20 20 21 21 22 22 23 23 24 25 26 15 17 6 7 21 26 26 26 19 17 19 35 18 11 12 27 28 13 29 30 14 31 32 15 33 34 15 16 17 18 20 22 23 24 25 24 36 25 37 38 39 40 1 1 2 2 1 1 1 1 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 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 4.6783 10.7619 12.2619 12.2619 6.2619 10.7619 10.7619 6.2619 5.2996 2 2 2.866 2.866 3.732 3.732 4.6783 5.2619 4.9889 6.7619 7.7619 9.7619 8.2619 8.2619 9.2619 9.2619 11.7619 1.788 1.3894 1.3894 1.788 3.2646 2.4675 2.4675 3.2646 6.5719 7.9519 7.9519 9.5719 9.5719 11.4519 -1.2246 -1.2859 -2.1519 -0.4199 -2.1519 -2.2859 -0.2859 -0.4199 2.2859 0.0801 -0.9199 0.5801 -1.4199 0.0801 -0.9199 0.3849 -0.4199 1.3354 -1.2859 -1.2859 -1.2859 -0.4199 -2.1519 -0.4199 -2.1519 -1.2859 0.6627 -0.0275 -0.8122 -1.5025 1.0551 1.0551 -1.8948 -1.8948 0.1171 0.1171 -2.6889 0.1171 -2.6889 -0.749 8 8 8 8 8 8 8 8 8 8 8 1 1 14 14 16 20 20 21 21 22 23 15 17 15 16 17 22 23 24 25 24 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 678 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371C07B318060000000000000000000000000012000000030600000000000004801C000001F04100000000C0081D810B08182C0000A9C0621525070E300806508190888190044C808A032E09591842108608400E8C98F1888C08E90000000000000002000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-4-(difluoromethylsulfonyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(difluoromethylsulfonyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(difluoromethylsulfonyl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(difluoromethylsulfonyl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[bis(fluoranyl)methylsulfonyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-4-(difluoromethylsulfonyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H14F2N2O3S2/c18-17(19)26(23,24)11-7-5-10(6-8-11)15(22)21-16-13(9-20)12-3-1-2-4-14(12)25-16/h5-8,17H,1-4H2,(H,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GNRLKLKKINGENH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.04139098 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H14F2N2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=C(C=C3)S(=O)(=O)C(F)F)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=C(C=C3)S(=O)(=O)C(F)F)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 124 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.04139098 26 0 0 0 0 0 0 0 1 -1