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Oprea1_140558,Oprea1_367776,ZINC00923860,ASN 04367524, N-[(6,,8-dimeth

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摘 要:Oprea1_140558,Oprea1_367776,ZINC00923860,ASN 04367524, N-[(6,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-[2-(3-methylphenyl),ethyl]benzenesulfonamide,Canonical SMILES: CC1=CC(=CC=C1)CCN(CC2=CC3=CC(=CC(=C3NC2=O)C)C)S(=O)(=O)C4=CC=C(C=C4)F,In
[Synonyms]
Oprea1_140558
Oprea1_367776
ZINC00923860
ASN 04367524

[Structure]
Oprea1_140558,Oprea1_367776,ZINC00923860,ASN 04367524, N-[(6,,8-dimeth

[ Properties Computed from Structure]
Molecular Weight478.578283 [g/mol]
Molecular FormulaC27H27FN2O3S
XLogP5.1
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count2
Exact Mass478.172642
MonoIsotopic Mass478.172642
Topological Polar Surface Area66.5
Heavy Atom Count34
Formal Charge0
Complexity846
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[(6,
8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-[2-(3-methylphenyl)
ethyl]benzenesulfonamide
Canonical SMILES: CC1=CC(=CC=C1)CCN(CC2=CC3=CC(=CC(=C3NC2=O)C)C)S(=O)(=O)C4=CC=C(C=C4)F
InChI: InChI=1/C27H27FN2O3S/c1-18-5-4-6-21(14-18)11-12-30(34(32,
33)25-9-7-24(28)8-10-25)17-23-16-22-15-19(2)13-20(3)26(22)29-27(23)31/
h4-10,13-16H,11-12,17H2,1-3H3,(H,29,31)/f/h29H

 
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