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Oprea1_102568,Oprea1_116480,ZINC00879738,BAS 00253818,AG-690/40124782,

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摘 要:Oprea1_102568,Oprea1_116480,ZINC00879738,BAS 00253818,AG-690/40124782,4-{benzoyl[(4-chlorophenyl)sulfonyl]amino}phenyl benzoate,Benzoic acid 4-[benzoyl-(4-chloro-benzenesulfonyl)-amino]-phenyl ester, [4-[benzoyl-(4-chlorophenyl)sulfonylamino]phenyl]
[Synonyms]
Oprea1_102568
Oprea1_116480
ZINC00879738
BAS 00253818
AG-690/40124782
4-{benzoyl[(4-chlorophenyl)sulfonyl]amino}phenyl benzoate
Benzoic acid 4-[benzoyl-(4-chloro-benzenesulfonyl)-amino]-phenyl ester

[Structure]
Oprea1_102568,Oprea1_116480,ZINC00879738,BAS 00253818,AG-690/40124782,

[ Properties Computed from Structure]
Molecular Weight491.94282 [g/mol]
Molecular FormulaC26H18ClNO5S
XLogP6.3
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count7
Exact Mass491.059421
MonoIsotopic Mass491.059421
Topological Polar Surface Area80.8
Heavy Atom Count34
Formal Charge0
Complexity785
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-[benzoyl-(4-chlorophenyl)sulfonylamino]phenyl] benzoate
Canonical SMILES: C1=CC=C(C=C1)C(=O)N(C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3)S(=O)(=O)C4=CC=C(C=
C4)Cl
InChI: InChI=1/C26H18ClNO5S/c27-21-11-17-24(18-12-21)34(31,
32)28(25(29)19-7-3-1-4-8-19)22-13-15-23(16-14-22)33-26(30)20-9-5-2-6-10-
20/h1-18H

 
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