3608891 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 48 17 16 16 9 8 8 8 8 8 7 7 7 7 6 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 8 -1 13 1 1 2 2 2 2 3 3 4 7 8 9 10 10 11 11 11 12 12 13 14 14 14 14 15 15 15 16 16 16 17 17 18 18 20 20 21 21 22 24 25 25 26 27 27 28 29 29 30 30 31 32 22 5 6 10 20 23 27 31 19 13 13 17 18 19 23 42 23 28 24 15 16 19 33 17 34 35 18 36 37 38 39 40 41 21 22 24 43 25 26 26 44 45 28 29 30 31 46 32 47 32 48 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 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 2 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 47 48 12.6279 11.6279 5.5443 2 11.6279 11.6279 7.1279 15.6279 14.1279 10.6279 7.1279 5.5443 14.6279 8.6279 9.1279 9.1279 10.1279 10.1279 7.6279 12.6279 13.1279 13.1279 6.1279 14.1279 14.1279 14.6279 4.5981 4.5981 3.732 3.732 2.866 2.866 8.3179 9.2356 8.5453 8.5453 9.2356 10.7105 10.0202 10.0202 10.7105 7.4379 12.8179 14.4379 15.2479 3.732 3.732 2.3291 -2.1651 -0.433 1.2377 1.433 -1.433 0.567 -1.299 1.299 2.1651 -0.433 0.433 -0.3717 1.299 -0.433 0.433 -1.299 0.433 -1.299 -0.433 -0.433 0.433 -1.299 0.433 0.433 -1.299 -0.433 0.933 -0.067 1.433 -0.567 0.933 -0.067 -0.9699 1.0436 0.6451 -1.5111 -1.9096 0.6451 1.0436 -1.9096 -1.5111 0.9699 0.9699 -1.836 -0.433 2.053 -1.187 -0.377 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 12 12 20 20 21 22 24 25 27 27 28 29 30 31 23 27 23 28 21 22 24 25 26 26 28 29 30 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 818 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 00000371E07BB9006400000000000000000000000001600000003C608000000000005801F400001F06144000000D0AC1D62C31D1B2D8500AAD0125727770C3F0B9610F3969983D38669A8820B2E19B9184200C689102C8C8271400000A00004000200001800000800040000300000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-chloro-5-nitro-phenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-chloro-5-nitrophenyl)sulfonyl-<I>N</I>-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-chloranyl-5-nitro-phenyl)sulfonyl-N-(6-fluoranyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-chloro-5-nitro-phenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H16ClFN4O5S2/c20-14-3-2-13(25(27)28)10-17(14)32(29,30)24-7-5-11(6-8-24)18(26)23-19-22-15-4-1-12(21)9-16(15)31-19/h1-4,9-11H,5-8H2,(H,22,23,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HOYKZJHYKWIIDL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.0234678 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H16ClFN4O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C(=O)NC2=NC3=C(S2)C=C(C=C3)F)S(=O)(=O)C4=C(C=CC(=C4)[N+](=O)[O-])Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C(=O)NC2=NC3=C(S2)C=C(C=C3)F)S(=O)(=O)C4=C(C=CC(=C4)[N+](=O)[O-])Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 162 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.0234678 32 0 0 0 0 0 0 0 1 -1