54679933 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 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 18 18 18 19 19 20 20 22 22 23 24 24 25 26 26 27 27 28 28 29 5 6 9 25 14 17 44 21 10 12 14 21 24 43 49 50 11 15 30 18 31 32 13 19 17 20 16 33 34 35 17 21 36 37 38 22 39 23 40 23 41 42 25 26 27 28 45 29 46 29 47 48 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 10 7 11 15 30 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 8.9962 6.3981 4.666 6.3981 8.9962 7.9962 4.666 7.2641 9.9962 4.666 5.5321 3.8 3.8 5.5321 3.8 5.5321 4.666 5.5321 2.9061 2.9061 6.3981 2 2 8.1301 8.9962 8.1301 9.8622 8.9962 9.8622 4.1291 6.1426 5.7441 3.49 3.2631 4.11 4.9121 5.5321 6.1521 2.9132 2.9132 1.4643 1.4643 7.2641 4.1291 7.5932 10.3991 8.9962 10.3991 10.3062 10.3062 0 -0.5 2.5 2.5 -1 0 -0.5 1 0 -1.5 -2 -0 1 -0 -2 1 1.5 -3 -0.5347 1.5347 1.5 -0.0208 1.0208 1.5 1 2.5 1.5 3 2.5 -1.19 -2.1077 -1.4174 -1.4631 -2.31 -2.5369 -3 -3.62 -3 -1.1546 2.1546 -0.3329 1.3329 0.38 2.81 2.81 1.19 3.62 2.81 -0.5369 0.5369 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 12 12 13 13 14 16 19 20 22 24 24 25 26 27 28 12 14 15 13 19 17 20 16 17 22 23 23 25 26 27 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 788 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 3 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 00000371E07B3800400000000000000000000000000000000000306080000000000000814000001E04104800000C2CC1D80432C183C00202880225525070C2001021220008881D086CC808262AC8D19184700866D601C8D90790C0200E00000000000201000000000000040200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-2-oxo-1-sec-butyl-N-(2-sulfamoylphenyl)quinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-butan-2-yl-4-hydroxy-2-oxo-N-(2-sulfamoylphenyl)-3-quinolinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-butan-2-yl-4-hydroxy-2-oxo-<I>N</I>-(2-sulfamoylphenyl)quinoline-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-butan-2-yl-4-hydroxy-2-oxo-N-(2-sulfamoylphenyl)quinoline-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-butan-2-yl-4-oxidanyl-2-oxidanylidene-N-(2-sulfamoylphenyl)quinoline-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-2-keto-1-sec-butyl-N-(2-sulfamoylphenyl)quinoline-3-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H21N3O5S/c1-3-12(2)23-15-10-6-4-8-13(15)18(24)17(20(23)26)19(25)22-14-9-5-7-11-16(14)29(21,27)28/h4-12,24H,3H2,1-2H3,(H,22,25)(H2,21,27,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OYQKSESMHSMUDW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.12019195 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H21N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)N1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3S(=O)(=O)N)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)N1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3S(=O)(=O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.12019195 29 1 0 1 0 0 0 0 1 -1