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Oprea1_141244,Oprea1_720163,ZINC00853241,BAS 01244651, 4-[(4-chlorophe

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摘 要:Oprea1_141244,Oprea1_720163,ZINC00853241,BAS 01244651, 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-methoxy-5-,methylphenyl)benzamide,Canonical SMILES: CC1=CC(=C(C=C1)OC)NC(=O)C2=CC=C(C=C2)N(CC3=CC=C(C=C3)Cl)S(=O)(=O)C,InChI: InChI=1/C23H23ClN
[Synonyms]
Oprea1_141244
Oprea1_720163
ZINC00853241
BAS 01244651

[Structure]
Oprea1_141244,Oprea1_720163,ZINC00853241,BAS 01244651, 4-[(4-chlorophe

[ Properties Computed from Structure]
Molecular Weight458.95772 [g/mol]
Molecular FormulaC23H23ClN2O4S
XLogP5.5
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count2
Exact Mass458.106706
MonoIsotopic Mass458.106706
Topological Polar Surface Area75.7
Heavy Atom Count31
Formal Charge0
Complexity682
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-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-methoxy-5-
methylphenyl)benzamide
Canonical SMILES: CC1=CC(=C(C=C1)OC)NC(=O)C2=CC=C(C=C2)N(CC3=CC=C(C=C3)Cl)S(=O)(=O)C
InChI: InChI=1/C23H23ClN2O4S/c1-16-4-13-22(30-2)21(14-16)25-23(27)18-7-11-20
(12-8-18)26(31(3,28)29)15-17-5-9-19(24)10-6-17/h4-14H,15H2,1-3H3,(H,25,
27)/f/h25H

 
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