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Oprea1_424147,Oprea1_455496,ZINC00881200,BAS 02812576, N-cyclopropyl-2

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摘 要:Oprea1_424147,Oprea1_455496,ZINC00881200,BAS 02812576, N-cyclopropyl-2-[(3,4-dimethoxyphenyl)sulfonyl-(3,,5-dimethylphenyl)amino]acetamide,Canonical SMILES: CC1=CC(=CC(=C1)N(CC(=O)NC2CC2)S(=O)(=O)C3=CC(=C(C=C3)OC)OC)C,InChI: InChI=1/C21H26N2O5S/c1-14
[Synonyms]
Oprea1_424147
Oprea1_455496
ZINC00881200
BAS 02812576

[Structure]
Oprea1_424147,Oprea1_455496,ZINC00881200,BAS 02812576, N-cyclopropyl-2

[ Properties Computed from Structure]
Molecular Weight418.50654 [g/mol]
Molecular FormulaC21H26N2O5S
XLogP3.4
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count2
Exact Mass418.156243
MonoIsotopic Mass418.156243
Topological Polar Surface Area84.9
Heavy Atom Count29
Formal Charge0
Complexity651
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-cyclopropyl-2-[(3,4-dimethoxyphenyl)sulfonyl-(3,
5-dimethylphenyl)amino]acetamide
Canonical SMILES: CC1=CC(=CC(=C1)N(CC(=O)NC2CC2)S(=O)(=O)C3=CC(=C(C=C3)OC)OC)C
InChI: InChI=1/C21H26N2O5S/c1-14-9-15(2)11-17(10-14)23(13-21(24)22-16-5-6-16)29
(25,26)18-7-8-19(27-3)20(12-18)28-4/h7-12,16H,5-6,13H2,1-4H3,(H,22,
24)/f/h22H

 
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