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Oprea1_175415,Oprea1_347079,ZINC00918804,ASN 04195997, 4-chloro-N-[(6,

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摘 要:Oprea1_175415,Oprea1_347079,ZINC00918804,ASN 04195997, 4-chloro-N-[(6,,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl),benzenesulfonamide,Canonical SMILES: COC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CC3=CN=CC=C3)S(=O)(=O)C4=CC=C(C=C4)Cl)OC,InC
[Synonyms]
Oprea1_175415
Oprea1_347079
ZINC00918804
ASN 04195997

[Structure]
Oprea1_175415,Oprea1_347079,ZINC00918804,ASN 04195997, 4-chloro-N-[(6,

[ Properties Computed from Structure]
Molecular Weight499.96658 [g/mol]
Molecular FormulaC24H22ClN3O5S
XLogP2.6
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count2
Exact Mass499.096869
MonoIsotopic Mass499.096869
Topological Polar Surface Area97.8
Heavy Atom Count34
Formal Charge0
Complexity840
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-chloro-N-[(6,
7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)
benzenesulfonamide
Canonical SMILES: COC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CC3=CN=CC=C3)S(=O)(=O)C4=CC=C(C=C4)Cl)OC
InChI: InChI=1/C24H22ClN3O5S/c1-32-22-11-17-10-18(24(29)27-21(17)12-23(22)33-2)
15-28(14-16-4-3-9-26-13-16)34(30,31)20-7-5-19(25)6-8-20/h3-13H,14-15H2,
1-2H3,(H,27,29)/f/h27H

 
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