70789556 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 16 16 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 18 18 19 19 20 20 21 21 22 22 25 26 27 27 28 28 29 29 30 30 31 4 5 7 12 23 26 24 16 11 32 16 23 37 17 25 19 23 13 17 14 15 16 18 21 33 22 34 35 25 36 20 26 27 28 24 38 24 39 40 41 29 42 30 43 31 44 31 45 46 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 2 1 2 1 1 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 10.8964 6.4617 14.3605 10.3964 11.3964 8.2983 10.0303 7.4323 10.8964 5.6527 10.0303 11.7624 9.1643 11.7624 12.6284 8.2983 10.8964 9.1643 4.9836 3.989 12.6284 13.4944 6.5662 13.4944 10.0303 5.4836 3.4013 3.5823 2.4067 2.5878 2 9.4934 11.2255 12.6284 11.4333 8.6274 7.4323 12.6284 14.0314 10.0303 5.2314 3.6534 3.9467 2.0423 2.3356 1.3834 0.75 0.2445 2.75 1.616 -0.116 0.25 0.25 -1.25 -2.25 -1.1567 -0.75 1.25 -1.25 2.25 0.75 -0.75 -1.25 -2.25 -0.4136 -0.5181 2.75 1.25 -0.75 2.25 -2.75 0.4524 0.2909 -1.4317 0.1864 -1.5362 -0.7272 0.56 2.56 0.13 -0.94 -2.56 -1.87 3.37 0.94 -3.37 1.0188 0.8573 -1.9333 0.688 -2.1026 -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 9 9 10 10 11 11 12 12 13 14 15 18 19 20 20 21 22 27 28 29 30 23 26 17 25 19 23 13 17 14 15 18 21 22 25 26 27 28 24 24 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 706 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371C07BB1006000000000000000000000000001600000003C608000000000000001F400001F04104000000C08C5DE0CBDD192C8100AAC0335777470C2F0B9751A3909D83D3874D88860FAE0DD91942188689102C8C9E71480800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-fluorophenyl)sulfonylamino]-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-[(4-fluorophenyl)sulfonylamino]-N-(4-phenyl-2-thiazolyl)-4-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)sulfonylamino]-N-(4-phenylthiazol-2-yl)isonicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H15FN4O3S2/c22-15-6-8-16(9-7-15)31(28,29)26-18-12-23-11-10-17(18)20(27)25-21-24-19(13-30-21)14-4-2-1-3-5-14/h1-13,26H,(H,24,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WTNFLRQTBIJUMU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.05696086 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H15FN4O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=C(C=NC=C3)NS(=O)(=O)C4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=C(C=NC=C3)NS(=O)(=O)C4=CC=C(C=C4)F 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 2021.05.07 454.05696086 31 0 0 0 0 0 0 0 1 -1