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Oprea1_396684,Oprea1_840381,ZINC00923914,ASN 04367611, 4-chloro-N-[(4-

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摘 要:Oprea1_396684,Oprea1_840381,ZINC00923914,ASN 04367611, 4-chloro-N-[(4-methoxyphenyl)methyl]-N-[(8-methyl-2-oxo-1H-quinolin-3-,yl)methyl]benzenesulfonamide,Canonical SMILES: CC1=CC=CC2=C1NC(=O)C(=C2)CN(CC3=CC=C(C=C3)OC)S(=O)(=O)C4=CC=C(C=C4)Cl,InChI:
[Synonyms]
Oprea1_396684
Oprea1_840381
ZINC00923914
ASN 04367611

[Structure]
Oprea1_396684,Oprea1_840381,ZINC00923914,ASN 04367611, 4-chloro-N-[(4-

[ Properties Computed from Structure]
Molecular Weight482.97912 [g/mol]
Molecular FormulaC25H23ClN2O4S
XLogP4.4
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count2
Exact Mass482.106706
MonoIsotopic Mass482.106706
Topological Polar Surface Area75.7
Heavy Atom Count33
Formal Charge0
Complexity811
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-[(4-methoxyphenyl)methyl]-N-[(8-methyl-2-oxo-1H-quinolin-3-
yl)methyl]benzenesulfonamide
Canonical SMILES: CC1=CC=CC2=C1NC(=O)C(=C2)CN(CC3=CC=C(C=C3)OC)S(=O)(=O)C4=CC=C(C=C4)Cl
InChI: InChI=1/C25H23ClN2O4S/c1-17-4-3-5-19-14-20(25(29)27-24(17)19)16-28(15-
18-6-10-22(32-2)11-7-18)33(30,31)23-12-8-21(26)9-13-23/h3-14H,15-16H2,
1-2H3,(H,27,29)/f/h27H

 
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