54710236 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 2 2 3 4 5 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 16 16 18 18 19 19 21 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 5 6 25 17 44 14 20 9 10 11 14 20 24 43 49 50 12 30 31 13 18 16 32 33 17 19 15 17 20 21 34 35 22 36 23 37 38 39 40 23 41 42 25 26 27 28 45 29 46 29 47 48 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 5 6 25 -1 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 4.666 6.3981 6.3981 9.8622 8.1301 4.666 7.2641 9.8622 4.666 3.8 5.5321 3.8 5.5321 5.5321 5.5321 4.666 2.9061 2.9061 6.3981 6.3981 2 2 8.1301 8.9962 8.1301 9.8622 8.9962 9.8622 4.0555 4.454 6.1426 5.7441 4.9215 5.32 2.9132 2.9132 6.0881 6.935 6.7081 1.4643 1.4643 7.2641 4.1291 7.5932 10.3991 8.9962 10.3991 10.3991 9.3252 0.25 2.75 -0.25 2.75 -0.25 -0.25 -0.25 1.25 -1.25 -1.25 0.25 -1.75 1.25 0.25 1.25 -2.75 1.75 -0.2847 1.7847 1.75 -3.25 0.2292 1.2708 1.75 1.25 2.75 1.75 3.25 2.75 -1.1423 -1.8326 -1.8577 -1.1674 -2.6423 -3.3326 -0.9046 2.4046 -3.7869 -3.56 -2.7131 -0.0829 1.5829 0.63 3.06 3.06 1.44 3.87 3.06 -1.56 -1.56 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 7 7 11 11 13 13 14 15 18 19 22 24 24 25 26 27 28 5 11 14 13 18 17 19 15 17 22 23 23 25 26 27 28 29 29 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 683 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800400000000000000000000000000000000000306080000000000000814000001E04140800000C0CC1D80432C183C00202880225525060C2004021220008881D086CC808262AC8D19184700866D601C8D90790C0200E00000000000201000000000000040200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 amino 2-[(1-butyl-4-hydroxy-2-oxo-quinoline-3-carbonyl)amino]benzenesulfinate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(1-butyl-4-hydroxy-2-oxo-3-quinolinyl)-oxomethyl]amino]benzenesulfinic acid amino ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 amino 2-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzenesulfinate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 amino 2-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzenesulfinate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 azanyl 2-[(1-butyl-4-oxidanyl-2-oxidanylidene-quinolin-3-yl)carbonylamino]benzenesulfinate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(1-butyl-4-hydroxy-2-keto-quinoline-3-carbonyl)amino]benzenesulfinic acid amino ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H21N3O5S/c1-2-3-12-23-15-10-6-4-8-13(15)18(24)17(20(23)26)19(25)22-14-9-5-7-11-16(14)29(27)28-21/h4-11,24H,2-3,12,21H2,1H3,(H,22,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RVKKYRKJFJBEQC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 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 CCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3S(=O)ON)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3S(=O)ON)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 141 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