54734335 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 18 18 19 21 21 22 23 23 24 24 25 25 26 26 27 28 28 5 6 9 22 13 39 17 20 10 17 29 20 21 35 42 43 11 12 13 16 15 18 14 17 20 24 30 31 19 32 19 33 34 22 23 25 26 36 28 38 27 37 27 40 41 44 45 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 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 8.9962 4.666 6.3981 6.3981 8.9962 7.9962 4.666 7.2641 9.9962 3.8 3.8 2.9061 4.666 5.5321 2.9176 2.9061 5.5321 2 2 6.3981 8.1301 8.9962 8.1301 2.0574 9.8622 8.9962 9.8622 2.069 4.666 3.1364 3.5269 2.9132 1.4643 1.4643 7.2641 7.5932 10.3991 1.517 4.1291 8.9962 10.3991 10.3062 10.3062 1.5357 2.6095 0.0223 2.5222 -0.4777 2.5222 -0.9777 0.0223 -0.4777 1.0223 0.0223 0.0223 1.0223 -0.5124 1.5223 1.0223 -1.5123 1.5569 0.0223 0.0014 1.0431 1.5223 1.5223 1.0223 2.5222 -2.0223 1.5223 3.0222 2.5222 -3.0222 -1.0978 -2.0925 -1.3976 2.1769 -0.3106 1.3551 0.4023 2.8322 1.2122 -1.7186 2.8322 3.6422 2.8322 -0.5147 0.5592 -3.3384 -3.326 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 10 11 11 12 13 14 16 18 21 21 22 23 25 26 10 17 11 12 13 16 18 14 17 19 19 22 23 25 26 27 27 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 786 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800400000000000000000000000000000000000306080000000000000814000001E04104800000C0C81D80030C182C00202880225525070C2001021220008881D006CC808262AC8D19184700866D401C8D90790C0E00E00000200000201000000040000040200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 8-allyl-4-hydroxy-2-oxo-N-(2-sulfamoylphenyl)-1H-quinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-2-oxo-8-prop-2-enyl-N-(2-sulfamoylphenyl)-1H-quinoline-3-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-2-oxo-8-prop-2-enyl-<I>N</I>-(2-sulfamoylphenyl)-1<I>H</I>-quinoline-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-2-oxo-8-prop-2-enyl-N-(2-sulfamoylphenyl)-1H-quinoline-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-oxidanyl-2-oxidanylidene-8-prop-2-enyl-N-(2-sulfamoylphenyl)-1H-quinoline-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 8-allyl-4-hydroxy-2-keto-N-(2-sulfamoylphenyl)-1H-quinoline-3-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H17N3O5S/c1-2-6-11-7-5-8-12-16(11)22-19(25)15(17(12)23)18(24)21-13-9-3-4-10-14(13)28(20,26)27/h2-5,7-10H,1,6H2,(H,21,24)(H2,20,26,27)(H2,22,23,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AFCBLIQTIRTLCI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.08889182 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H17N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCC1=C2C(=CC=C1)C(=C(C(=O)N2)C(=O)NC3=CC=CC=C3S(=O)(=O)N)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCC1=C2C(=CC=C1)C(=C(C(=O)N2)C(=O)NC3=CC=CC=C3S(=O)(=O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 147 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.08889182 28 0 0 0 0 0 0 0 1 -1