24686186 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 50 51 52 53 17 16 8 8 8 8 8 8 7 7 7 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 1 2 2 2 2 3 3 6 6 7 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 23 24 24 25 25 25 26 27 27 28 28 29 30 30 31 4 5 9 16 14 15 24 26 23 26 12 13 19 23 46 29 31 14 32 33 15 34 35 36 37 38 39 17 18 20 22 19 40 21 21 41 42 43 44 45 24 25 47 48 49 50 27 28 29 30 51 52 31 53 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 24 6 23 25 47 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 48 49 50 51 52 53 7.1962 3.732 3.732 4.732 2.732 6.3301 4.5981 8.0622 3.732 5.4641 6.3301 4.5981 2.866 4.5981 2.866 3.732 2.866 4.5981 4.5981 2.866 3.732 2 5.4641 6.3301 7.1962 7.1962 7.1962 8.0622 6.3301 8.0622 7.1962 4.8101 5.2087 2.2554 2.654 5.2087 4.8101 2.654 2.2554 5.135 2.3291 3.732 2.31 1.4631 1.69 6.001 6.8671 7.5062 7.7331 6.8862 8.5991 5.7932 8.5991 -6.5 3.5 6.5 3.5 3.5 -2 -1 -2 4.5 0.5 -5 5 5 6 6 2.5 2 2 1 1 0.5 2.5 -0.5 -1 -0.5 -2.5 -3.5 -4 -4 -5 -5.5 4.4174 5.1077 5.1077 4.4174 5.8923 6.5826 6.5826 5.8923 2.31 0.69 -0.12 3.0369 2.81 1.9631 0.81 -1.31 -1.0369 -0.19 0.0369 -3.69 -3.69 -5.31 8 8 8 8 8 8 8 8 3 8 8 8 8 11 11 16 16 17 18 19 20 24 27 27 28 30 29 31 17 18 20 19 21 21 25 28 29 30 31 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 740 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38004400000000000000000000000000000000003C588000000000000001C000001E06104000000C1EE1DA263EC992C81402A80235F75C72C2803035072008D839786ED80A26FAC1B79D87318C66D401D8E9C79891020E08000000200400001000000040080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [1-methyl-2-(4-methyl-3-morpholinosulfonyl-anilino)-2-oxo-ethyl] 6-chloropyridine-3-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-chloro-3-pyridinecarboxylic acid [1-[4-methyl-3-(4-morpholinylsulfonyl)anilino]-1-oxopropan-2-yl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [1-[(4-methyl-3-morpholin-4-ylsulfonyl-phenyl)amino]-1-oxidanylidene-propan-2-yl] 6-chloranylpyridine-3-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-chloronicotinic acid [2-keto-1-methyl-2-(4-methyl-3-morpholinosulfonyl-anilino)ethyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H22ClN3O6S/c1-13-3-5-16(11-17(13)31(27,28)24-7-9-29-10-8-24)23-19(25)14(2)30-20(26)15-4-6-18(21)22-12-15/h3-6,11-12,14H,7-10H2,1-2H3,(H,23,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LYNOXDGGCBZEEB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.0917843 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H22ClN3O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)NC(=O)C(C)OC(=O)C2=CN=C(C=C2)Cl)S(=O)(=O)N3CCOCC3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)NC(=O)C(C)OC(=O)C2=CN=C(C=C2)Cl)S(=O)(=O)N3CCOCC3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 123 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.0917843 31 1 0 1 0 0 0 0 1 -1