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Oprea1_188231,Oprea1_400163,ZINC00880270,BAS 02811854,AG-690/15436284,

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摘 要:Oprea1_188231,Oprea1_400163,ZINC00880270,BAS 02811854,AG-690/15436284, N-(3-chloro-4-methoxyphenyl)-2-[(3-methoxyphenyl)-phenylsulfonylamino],acetamide,Canonical SMILES: COC1=C(C=C(C=C1)NC(=O)CN(C2=CC(=CC=C2)OC)S(=O)(=O)C3=CC=CC=C3)Cl,InChI: InChI=1/
[Synonyms]
Oprea1_188231
Oprea1_400163
ZINC00880270
BAS 02811854
AG-690/15436284

[Structure]
Oprea1_188231,Oprea1_400163,ZINC00880270,BAS 02811854,AG-690/15436284,

[ Properties Computed from Structure]
Molecular Weight460.93054 [g/mol]
Molecular FormulaC22H21ClN2O5S
XLogP4.5
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count2
Exact Mass460.08597
MonoIsotopic Mass460.08597
Topological Polar Surface Area84.9
Heavy Atom Count31
Formal Charge0
Complexity680
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: N-(3-chloro-4-methoxyphenyl)-2-[(3-methoxyphenyl)-phenylsulfonylamino]
acetamide
Canonical SMILES: COC1=C(C=C(C=C1)NC(=O)CN(C2=CC(=CC=C2)OC)S(=O)(=O)C3=CC=CC=C3)Cl
InChI: InChI=1/C22H21ClN2O5S/c1-29-18-8-6-7-17(14-18)25(31(27,
28)19-9-4-3-5-10-19)15-22(26)24-16-11-12-21(30-2)20(23)13-16/h3-14H,
15H2,1-2H3,(H,24,26)/f/h24H

 
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