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Oprea1_315116,ZINC00918191,ASN 04195187, 4-bromo-N-[(4-fluorophenyl)me

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摘 要:Oprea1_315116,ZINC00918191,ASN 04195187, 4-bromo-N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl),methyl]benzenesulfonamide,Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=C(C=C3)F)S(=O)(=O)C4=CC=C(C=C4)Br,InChI: InChI=1/C24H2
[Synonyms]
Oprea1_315116
ZINC00918191
ASN 04195187

[Structure]
Oprea1_315116,ZINC00918191,ASN 04195187, 4-bromo-N-[(4-fluorophenyl)me

[ Properties Computed from Structure]
Molecular Weight531.394003 [g/mol]
Molecular FormulaC24H20BrFN2O4S
XLogP4.5
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count2
Exact Mass530.031119
MonoIsotopic Mass530.031119
Topological Polar Surface Area75.7
Heavy Atom Count33
Formal Charge0
Complexity817
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: 4-bromo-N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)
methyl]benzenesulfonamide
Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=C(C=C3)F)S(=O)(=O)C4=CC=C(C=C4)Br
InChI: InChI=1/C24H20BrFN2O4S/c1-32-21-8-11-23-17(13-21)12-18(24(29)27-23)15-28
(14-16-2-6-20(26)7-3-16)33(30,31)22-9-4-19(25)5-10-22/h2-13H,14-15H2,
1H3,(H,27,29)/f/h27H

 
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