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Oprea1_084557,Oprea1_245576,ZINC00882573,BAS 02827274, 2-[(4-chloro-2-

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摘 要:Oprea1_084557,Oprea1_245576,ZINC00882573,BAS 02827274, 2-[(4-chloro-2-methylphenyl)-phenylsulfonylamino]-N-[(4-methoxyphenyl),methyl]acetamide,Canonical SMILES: CC1=C(C=CC(=C1)Cl)N(CC(=O)NCC2=CC=C(C=C2)OC)S(=O)(=O)C3=CC=CC=C3,InChI: InChI=1/C23H23ClN
[Synonyms]
Oprea1_084557
Oprea1_245576
ZINC00882573
BAS 02827274

[Structure]
Oprea1_084557,Oprea1_245576,ZINC00882573,BAS 02827274, 2-[(4-chloro-2-

[ Properties Computed from Structure]
Molecular Weight458.95772 [g/mol]
Molecular FormulaC23H23ClN2O4S
XLogP4.9
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count8
Tautomer Count2
Exact Mass458.106706
MonoIsotopic Mass458.106706
Topological Polar Surface Area75.7
Heavy Atom Count31
Formal Charge0
Complexity670
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: 2-[(4-chloro-2-methylphenyl)-phenylsulfonylamino]-N-[(4-methoxyphenyl)
methyl]acetamide
Canonical SMILES: CC1=C(C=CC(=C1)Cl)N(CC(=O)NCC2=CC=C(C=C2)OC)S(=O)(=O)C3=CC=CC=C3
InChI: InChI=1/C23H23ClN2O4S/c1-17-14-19(24)10-13-22(17)26(31(28,
29)21-6-4-3-5-7-21)16-23(27)25-15-18-8-11-20(30-2)12-9-18/h3-14H,
15-16H2,1-2H3,(H,25,27)/f/h25H

 
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