49749378 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 35 16 16 8 8 8 7 7 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 2 2 2 2 3 3 4 7 7 7 8 8 9 9 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 18 18 19 20 20 20 21 22 22 23 23 24 5 6 8 21 21 24 13 10 13 14 17 39 10 11 25 26 27 28 12 29 30 13 31 32 15 16 18 20 17 33 19 19 34 35 36 37 38 22 23 40 24 41 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 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 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 4.0878 3 3.809 6.4641 2 4 4.732 3 3.866 3.866 4.732 5.5981 5.5981 4.732 5.5981 3.866 3.866 5.5981 4.732 6.4641 3 2.191 2.5 3.5 3.654 3.2554 3.2554 3.654 5.1306 4.3335 6.2087 5.8101 3.3291 6.135 4.732 6.7741 7.001 6.1541 2.4631 1.6013 2.1356 -4.6739 -1.3261 -2.9139 2.6739 -1.3261 -1.3261 2.6739 -0.3261 4.1739 3.1739 4.6739 4.1739 3.1739 1.6739 1.1739 1.1739 0.1739 0.1739 -0.3261 1.6739 -2.3261 -2.9139 -3.8649 -3.8649 4.7565 4.0663 3.2816 2.5913 5.1489 5.1489 4.0663 4.7565 1.4839 -0.1361 -0.9461 1.137 1.9839 2.2109 -0.0161 -2.7223 -4.3665 8 8 8 8 8 8 8 8 8 8 8 3 3 14 14 15 16 17 18 21 22 23 21 24 15 16 18 17 19 19 22 23 24 0 Compound Canonicalized 5 2010.09.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 566 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 00000371E07B30006010000000000000000000000001200000003C400000000000000001C000001E04504000012C08C1D80432C18340000A8C0225525070C30190210A144888190864A8082032E0D1D1842008609600E8CA171881000E08000000040200001000000008040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-bromo-N-[4-methyl-3-(2-oxo-1-piperidyl)phenyl]thiophene-2-sulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-bromo-N-[4-methyl-3-(2-oxo-1-piperidinyl)phenyl]-2-thiophenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-bromo-<I>N</I>-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]thiophene-2-sulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-bromo-N-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]thiophene-2-sulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-bromanyl-N-[4-methyl-3-(2-oxidanylidenepiperidin-1-yl)phenyl]thiophene-2-sulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-bromo-N-[3-(2-ketopiperidino)-4-methyl-phenyl]thiophene-2-sulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H17BrN2O3S2/c1-11-5-6-12(10-13(11)19-9-3-2-4-15(19)20)18-24(21,22)16-8-7-14(17)23-16/h5-8,10,18H,2-4,9H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RKPPMBDCPGQTNR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.98640 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H17BrN2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)NS(=O)(=O)C2=CC=C(S2)Br)N3CCCCC3=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)NS(=O)(=O)C2=CC=C(S2)Br)N3CCCCC3=O 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 2021.05.07 427.98640 24 0 0 0 0 0 0 0 1 -1