54687819 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 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 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 1 2 2 3 4 5 7 7 7 8 8 8 9 9 10 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 20 20 21 21 23 23 24 25 25 26 27 27 28 28 29 29 30 5 6 26 19 47 15 22 9 11 13 15 22 25 46 52 53 11 12 31 32 33 34 16 17 35 14 20 19 21 18 36 37 38 39 40 41 19 22 23 42 24 43 24 44 45 26 27 28 29 48 30 49 30 50 51 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 5 6 26 -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 51 52 53 8.9962 4.666 6.3981 6.3981 9.8622 8.1301 4.666 7.2641 9.8622 5.5321 4.666 5.5321 3.8 3.8 5.5321 6.3981 4.666 5.5321 4.666 2.9061 2.9061 6.3981 2 2 8.1301 8.9962 8.1301 9.8622 8.9962 9.8622 6.1426 5.7441 4.0555 4.454 5.5321 6.0881 6.935 6.7081 4.356 4.1291 4.976 2.9132 2.9132 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 -1.75 -1.25 -2.75 0.25 1.25 0.25 -3.25 -3.25 1.25 1.75 -0.2847 1.7847 1.75 0.2292 1.2708 1.75 1.25 2.75 1.75 3.25 2.75 -1.8577 -1.1674 -1.1423 -1.8326 -3.37 -3.7869 -3.56 -2.7131 -2.7131 -3.56 -3.7869 -0.9046 2.4046 -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 13 13 14 14 15 18 20 21 23 25 25 26 27 28 29 5 13 15 14 20 19 21 18 19 23 24 24 26 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 711 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 00000371E07B3800400000000000000000000000000000000000306080000000000000814000001E04140800000D0CC1D80432C183C00202880225525060C2004021220008881D086CC808262AC8D19184700866D601C8D90790C0200E00000000000201000000000000040200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 amino 2-[(4-hydroxy-1-isopentyl-2-oxo-quinoline-3-carbonyl)amino]benzenesulfinate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[[4-hydroxy-1-(3-methylbutyl)-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-[[4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carbonyl]amino]benzenesulfinate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 amino 2-[[4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carbonyl]amino]benzenesulfinate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 azanyl 2-[[1-(3-methylbutyl)-4-oxidanyl-2-oxidanylidene-quinolin-3-yl]carbonylamino]benzenesulfinate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-hydroxy-1-isoamyl-2-keto-quinoline-3-carbonyl)amino]benzenesulfinic acid amino ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H23N3O5S/c1-13(2)11-12-24-16-9-5-3-7-14(16)19(25)18(21(24)27)20(26)23-15-8-4-6-10-17(15)30(28)29-22/h3-10,13,25H,11-12,22H2,1-2H3,(H,23,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XHPAWOWCMZDWSX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.13584202 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H23N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCN1C2=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 CC(C)CCN1C2=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 2021.05.07 429.13584202 30 1 0 1 0 0 0 0 1 -1