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ZINC00882337 2-[(2,,5-dimethylphenyl)-(4-methylphenyl)sulfonylamino]-N

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摘 要:ZINC00882337 2-[(2,,5-dimethylphenyl)-(4-methylphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl],methyl]acetamide,Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NCC2CCCO2)C3=C(C=CC(=C3)C)C,Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NC[C@H]2CCCO2)C3=
[Synonyms]
ZINC00882337
[Structure]
ZINC00882337 2-[(2,,5-dimethylphenyl)-(4-methylphenyl)sulfonylamino]-N

[ Properties Computed from Structure]
Molecular Weight416.53372 [g/mol]
Molecular FormulaC22H28N2O4S
XLogP3.9
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count2
Exact Mass416.176978
MonoIsotopic Mass416.176978
Topological Polar Surface Area75.7
Heavy Atom Count29
Formal Charge0
Complexity640
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[(2,
5-dimethylphenyl)-(4-methylphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]
methyl]acetamide
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NCC2CCCO2)C3=C(C=CC(=C3)C)C
Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NC[C@H]2CCCO2)C3=C(C=CC(=C3)C)C
InChI: InChI=1/C22H28N2O4S/c1-16-7-10-20(11-8-16)29(26,
27)24(21-13-17(2)6-9-18(21)3)15-22(25)23-14-19-5-4-12-28-19/h6-11,13,
19H,4-5,12,14-15H2,1-3H3,(H,23,25)/t19-/m1/s1/f/h23H

 
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