56159522 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 46 35 16 16 8 8 8 7 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 1 2 2 3 3 3 3 4 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 17 18 18 19 19 20 20 21 21 22 22 24 24 25 26 23 17 23 5 6 9 24 16 13 14 15 16 18 38 45 46 11 12 16 27 13 28 29 14 30 31 32 33 34 35 17 36 37 19 21 22 20 39 23 42 25 40 26 41 25 26 43 44 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 2 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 46 2.0933 3.4782 5.3147 3.5827 6.3147 4.3147 4.4487 5.3147 5.3147 4.4487 5.3147 3.5827 5.3147 3.5827 4.4487 4.4487 3.5827 5.3147 2.6691 2 6.1808 4.4487 2.5 5.3147 6.1808 4.4487 3.9118 5.9253 5.5268 3.3706 2.9721 5.5268 5.9253 2.9721 3.3706 4.6608 5.0593 5.8517 2.5402 6.7177 3.9118 1.3834 6.7177 3.9118 5.8517 4.7778 -6.213 -5.0915 4.903 0.903 4.903 4.903 -2.597 0.903 5.903 -0.597 -1.097 -1.097 -2.097 -2.097 -3.597 0.403 -4.097 1.903 -3.6903 -4.4334 2.403 2.403 -5.2994 3.903 3.403 3.403 -0.287 -1.2047 -0.5144 -0.5144 -1.2047 -2.6796 -1.9894 -1.9894 -2.6796 -4.1796 -3.4894 0.593 -3.0838 2.093 2.093 -4.3686 3.713 3.713 6.213 6.213 8 8 8 8 8 8 8 8 8 8 8 2 2 17 18 18 19 20 21 22 24 24 17 23 19 21 22 20 23 25 26 25 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 583 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30006010000000000000000000000001200000003C400000000000000001C000001E04504000012D08C1D00430C183C0000A8C0025525070C30090210A144888190864A8082032E09191842008609400E8CA171400000A00040000000000000008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(5-bromo-2-thienyl)methyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(5-bromo-2-thiophenyl)methyl]-N-(4-sulfamoylphenyl)-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(5-bromothiophen-2-yl)methyl]-<I>N</I>-(4-sulfamoylphenyl)piperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(5-bromothiophen-2-yl)methyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(5-bromanylthiophen-2-yl)methyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(5-bromo-2-thienyl)methyl]-N-(4-sulfamoylphenyl)isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H20BrN3O3S2/c18-16-6-3-14(25-16)11-21-9-7-12(8-10-21)17(22)20-13-1-4-15(5-2-13)26(19,23)24/h1-6,12H,7-11H2,(H,20,22)(H2,19,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PEXSNFKDFUPPQG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.01295 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H20BrN3O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C(=O)NC2=CC=C(C=C2)S(=O)(=O)N)CC3=CC=C(S3)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C(=O)NC2=CC=C(C=C2)S(=O)(=O)N)CC3=CC=C(S3)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 129 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.01295 26 0 0 0 0 0 0 0 1 -1