60622156 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 47 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 6 1 1 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 12 12 12 13 13 15 16 16 17 17 17 18 18 19 19 20 20 21 21 23 23 24 24 25 26 26 26 22 4 5 7 15 15 22 14 11 13 14 16 17 10 11 14 27 12 28 29 30 31 13 32 33 34 35 18 19 20 36 37 38 21 39 23 40 24 41 22 42 25 43 25 44 26 45 46 47 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 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 9 10 11 14 27 3 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 47 6.1084 7.1962 6.3871 8.1962 6.1962 4.5981 7.1962 5.4641 6.3301 7.1962 6.3301 8.0622 8.0622 5.4641 7.1962 4.5981 6.3301 8.0052 4.5981 3.732 7.6962 6.6962 3.732 2.866 2.866 2 5.7932 7.5947 6.7976 5.7196 6.1181 8.6728 8.2742 8.2742 8.6728 6.6401 6.8671 6.0201 8.5948 5.135 3.732 8.0606 3.732 2.3291 2.31 1.4631 1.69 -4.6739 -1.3261 -2.9139 -1.3261 -1.3261 1.1739 -0.3261 2.6739 1.1739 1.6739 0.1739 1.1739 0.1739 1.6739 -2.3261 3.1739 3.1739 -2.9139 4.1739 2.6739 -3.8649 -3.8649 4.6739 3.1739 4.1739 4.6739 0.8639 2.1489 2.1489 0.2816 -0.4087 1.0663 1.7565 -0.4087 0.2816 2.637 3.4839 3.7109 -2.7223 4.4839 2.0539 -4.3665 5.2939 2.8639 5.2109 4.9839 4.137 8 8 3 8 8 8 8 8 8 8 8 8 3 3 9 15 16 16 18 19 20 21 23 24 15 22 14 18 19 20 21 23 24 22 25 25 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 602 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 0 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 00000371E07B30006010000000000000000000000001200000003C400000000000000001C000001E04404000012D08C1D80432C18300000A8C0225525070C30190210A144888190864A808203AE0D191842008608600E8CA171881000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(5-bromo-2-thienyl)sulfonyl]-N-methyl-N-(p-tolyl)piperidine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(5-bromo-2-thiophenyl)sulfonyl]-N-methyl-N-(4-methylphenyl)-3-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(5-bromothiophen-2-yl)sulfonyl-<I>N</I>-methyl-<I>N</I>-(4-methylphenyl)piperidine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(5-bromothiophen-2-yl)sulfonyl-N-methyl-N-(4-methylphenyl)piperidine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(5-bromanylthiophen-2-yl)sulfonyl-N-methyl-N-(4-methylphenyl)piperidine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(5-bromo-2-thienyl)sulfonyl]-N-methyl-N-(p-tolyl)nipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H21BrN2O3S2/c1-13-5-7-15(8-6-13)20(2)18(22)14-4-3-11-21(12-14)26(23,24)17-10-9-16(19)25-17/h5-10,14H,3-4,11-12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PVVKPYARPWDPPC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.01770 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H21BrN2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)N(C)C(=O)C2CCCN(C2)S(=O)(=O)C3=CC=C(S3)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)N(C)C(=O)C2CCCN(C2)S(=O)(=O)C3=CC=C(S3)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 94.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.01770 26 1 0 1 0 0 0 0 1 -1