70789467 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 49 16 16 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 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 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 20 20 21 21 21 22 22 24 24 25 26 27 27 28 28 29 29 30 30 31 3 4 6 10 23 26 19 11 32 19 23 42 18 25 22 23 12 15 13 18 14 33 19 20 16 21 17 34 17 35 36 37 25 38 39 40 41 24 26 27 28 43 44 29 45 30 46 31 47 31 48 49 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 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 45 46 47 48 49 10.8964 6.4617 10.3964 11.3964 8.2983 10.0303 7.4323 10.8964 5.6527 11.7624 10.0303 12.6284 9.1643 13.4944 11.7624 13.4944 12.6284 10.8964 8.2983 9.1643 14.3605 4.9836 6.5662 3.989 10.0303 5.4836 3.5823 3.4013 2.5878 2.4067 2 9.4934 12.6284 11.2255 14.0314 12.6284 11.4333 8.6274 14.0505 14.8974 14.6705 7.4323 10.0303 5.2314 3.9467 3.6534 2.3356 2.0423 1.3834 0.75 0.2445 1.616 -0.116 0.25 0.25 -1.25 -2.25 -1.1567 1.25 -0.75 0.75 -1.25 1.25 2.25 2.25 2.75 -1.25 -0.75 -2.25 0.75 -0.4136 -0.75 -0.5181 -2.75 0.4524 -1.4317 0.2909 -1.5362 0.1864 -0.7272 0.56 0.13 2.56 2.56 3.37 -0.94 -2.56 0.2131 0.44 1.2869 -1.87 -3.37 1.0188 -1.9333 0.8573 -2.1026 0.688 -0.792 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 9 9 10 10 11 11 12 13 14 15 16 20 22 24 24 27 28 29 30 23 26 18 25 22 23 12 15 13 18 14 20 16 17 17 25 26 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 708 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0006000000000000000000000000001600000003C608000000000000001F400001E04104000000C08C5DE04BFD192C8100AAC0335777470C2F0B9751A3909D83D3874D88860FAE0DD91942188689102C8C9E71480800E00000080000000000000010000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(m-tolylsulfonylamino)-N-(4-phenylthiazol-2-yl)pyridine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3-methylphenyl)sulfonylamino]-N-(4-phenyl-2-thiazolyl)-4-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3-methylphenyl)sulfonylamino]-<I>N</I>-(4-phenyl-1,3-thiazol-2-yl)pyridine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)pyridine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)pyridine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(m-tolylsulfonylamino)-N-(4-phenylthiazol-2-yl)isonicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H18N4O3S2/c1-15-6-5-9-17(12-15)31(28,29)26-19-13-23-11-10-18(19)21(27)25-22-24-20(14-30-22)16-7-3-2-4-8-16/h2-14,26H,1H3,(H,24,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WUCWQLIXNQKEBF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.08203280 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H18N4O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)S(=O)(=O)NC2=C(C=CN=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)S(=O)(=O)NC2=C(C=CN=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.08203280 31 0 0 0 0 0 0 0 1 -1