70577169 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 16 8 8 8 8 8 7 7 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 2 2 5 6 7 7 7 8 8 9 9 9 10 10 11 12 13 14 14 15 16 16 18 18 19 20 20 21 21 22 22 22 23 23 24 24 25 3 4 8 10 13 31 17 19 11 17 29 18 30 11 12 13 12 14 15 26 16 15 27 28 17 19 20 21 22 23 32 24 33 34 35 36 25 37 25 38 39 2 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 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 5.4679 8.9981 4.9646 5.9713 10.7301 10.7301 8.9981 4.6038 8.132 6.332 8.132 7.2381 8.9981 6.332 7.2381 9.8641 9.8641 3.7359 10.7301 2.8718 3.732 11.5961 2.0038 2.8641 2 7.2453 5.7963 7.2453 8.9981 4.6062 8.4611 2.8742 4.2678 11.2861 12.1331 11.9061 1.4681 2.8617 1.4619 0.6792 1.655 -0.1849 1.5432 -1.345 1.655 -1.345 1.1825 0.155 0.1758 -0.845 0.6897 0.655 -0.8658 -1.3797 0.155 -0.845 0.6858 0.655 1.1892 -0.3142 0.155 0.6925 -0.8108 -0.3075 1.3096 -1.1779 -1.9996 -1.965 1.8025 1.965 1.8092 -0.6262 -0.3819 -0.155 0.6919 1.0046 -1.4308 -0.6154 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 9 9 10 10 11 13 14 16 18 18 20 21 23 24 11 17 11 12 13 12 14 15 16 15 17 20 21 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 688 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B3800400000000000000000000000000000000000306080000000000000814000001E04104800000C0C81D80032C182C002028802A5525070C20010212200088819006CC808263AC8919184700866D401C8D90790C0200E00040080000200000008010000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-acetyl-4-hydroxy-2-oxo-N-phenyl-1H-quinoline-6-sulfonamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-acetyl-4-hydroxy-2-oxo-N-phenyl-1H-quinoline-6-sulfonamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-acetyl-4-hydroxy-2-oxo-<I>N</I>-phenyl-1<I>H</I>-quinoline-6-sulfonamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-acetyl-4-hydroxy-2-oxo-N-phenyl-1H-quinoline-6-sulfonamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-ethanoyl-4-oxidanyl-2-oxidanylidene-N-phenyl-1H-quinoline-6-sulfonamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-acetyl-4-hydroxy-2-keto-N-phenyl-1H-quinoline-6-sulfonamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H14N2O5S/c1-10(20)15-16(21)13-9-12(7-8-14(13)18-17(15)22)25(23,24)19-11-5-3-2-4-6-11/h2-9,19H,1H3,(H2,18,21,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RAFORGREYNCBOH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.06234272 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H14N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=C(C2=C(C=CC(=C2)S(=O)(=O)NC3=CC=CC=C3)NC1=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=C(C2=C(C=CC(=C2)S(=O)(=O)NC3=CC=CC=C3)NC1=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.06234272 25 0 0 0 0 0 0 0 1 -1