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Oprea1_101329,Oprea1_613605,ZINC00882460,BAS 02826006, N-(1,,3-benzodi

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摘 要:Oprea1_101329,Oprea1_613605,ZINC00882460,BAS 02826006, N-(1,,3-benzodioxol-5-yl)-2-[(3-chloro-4-methylphenyl)-methylsulfonylamino],acetamide,Canonical SMILES: CC1=C(C=C(C=C1)N(CC(=O)NC2=CC3=C(C=C2)OCO3)S(=O)(=O)C)Cl,InChI: InChI=1/C17H17ClN2O5S/c1-11
[Synonyms]
Oprea1_101329
Oprea1_613605
ZINC00882460
BAS 02826006

[Structure]
Oprea1_101329,Oprea1_613605,ZINC00882460,BAS 02826006, N-(1,,3-benzodi

[ Properties Computed from Structure]
Molecular Weight396.84528 [g/mol]
Molecular FormulaC17H17ClN2O5S
XLogP3.2
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count2
Exact Mass396.05467
MonoIsotopic Mass396.05467
Topological Polar Surface Area84.9
Heavy Atom Count26
Formal Charge0
Complexity611
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-(1,
3-benzodioxol-5-yl)-2-[(3-chloro-4-methylphenyl)-methylsulfonylamino]
acetamide
Canonical SMILES: CC1=C(C=C(C=C1)N(CC(=O)NC2=CC3=C(C=C2)OCO3)S(=O)(=O)C)Cl
InChI: InChI=1/C17H17ClN2O5S/c1-11-3-5-13(8-14(11)18)20(26(2,
22)23)9-17(21)19-12-4-6-15-16(7-12)25-10-24-15/h3-8H,9-10H2,1-2H3,(H,19,
21)/f/h19H

 
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