55804155 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 35 16 16 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 1 1 1 1 2 2 2 2 3 3 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 23 24 25 24 4 5 7 15 15 21 14 12 13 14 16 35 10 11 14 26 12 27 28 13 29 30 31 32 33 34 17 18 20 19 36 22 23 21 37 24 38 39 25 40 41 42 43 25 44 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 2 1 1 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 5.5981 3 3.809 2 4 2.134 3 3.866 3 3.866 2.134 3.866 2.134 3 3 3.866 2.191 3 2.5 4.732 3.5 3 2.134 4.732 3.866 3.5369 4.4766 4.0781 1.9219 1.5234 4.0781 4.4766 1.5234 1.9219 4.403 1.6013 2.1356 5.269 3.8644 2.4631 1.824 1.597 2.444 3.866 5.0194 -2.4806 -4.0684 -2.4806 -2.4806 2.0194 -1.4806 2.0194 0.5194 0.0194 0.0194 -0.9806 -0.9806 1.5194 -3.4806 3.0194 -4.0684 3.5194 -5.0194 3.5194 -5.0194 4.5194 3.0194 4.5194 5.0194 0.8294 -0.0882 0.602 0.602 -0.0882 -1.5632 -0.8729 -0.8729 -1.5632 1.7094 -3.8768 -5.521 3.2094 -5.521 4.8294 3.5564 2.7094 2.4825 5.6394 8 8 8 8 8 8 8 8 8 8 8 3 3 15 16 16 17 18 19 20 22 24 15 21 17 18 20 19 22 21 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 573 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E07B30006010000000000000000000000001200000003C400000000000000001C000001E0450400001AD08C5D804B2C182C0000A8C0225525070C30190210A144888190864A8082032E09191842008609400E8CA171480000E02000000010200000400000002040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5-bromo-2-methyl-phenyl)-1-(2-thienylsulfonyl)piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5-bromo-2-methylphenyl)-1-thiophen-2-ylsulfonyl-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(5-bromo-2-methylphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5-bromo-2-methylphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5-bromanyl-2-methyl-phenyl)-1-thiophen-2-ylsulfonyl-piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5-bromo-2-methyl-phenyl)-1-(2-thienylsulfonyl)isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H19BrN2O3S2/c1-12-4-5-14(18)11-15(12)19-17(21)13-6-8-20(9-7-13)25(22,23)16-3-2-10-24-16/h2-5,10-11,13H,6-9H2,1H3,(H,19,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ARYSWUHMSHYUJH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.00205 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H19BrN2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)Br)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CS3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)Br)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CS3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 103 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.00205 25 0 0 0 0 0 0 0 1 -1