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Oprea1_289458,Oprea1_668271,ZINC00882308,BAS 02824618, 2-[(2,,5-dimeth

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摘 要:Oprea1_289458,Oprea1_668271,ZINC00882308,BAS 02824618, 2-[(2,,5-dimethylphenyl)-(4-methylphenyl)sulfonylamino]-N-(pyridin-2-ylmethyl),acetamide,Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NCC2=CC=CC=N2)C3=C(C=CC(=C3)C)C,InChI: InChI=1/C23H25N3O3
[Synonyms]
Oprea1_289458
Oprea1_668271
ZINC00882308
BAS 02824618

[Structure]
Oprea1_289458,Oprea1_668271,ZINC00882308,BAS 02824618, 2-[(2,,5-dimeth

[ Properties Computed from Structure]
Molecular Weight423.5279 [g/mol]
Molecular FormulaC23H25N3O3S
XLogP4.1
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count2
Exact Mass423.161662
MonoIsotopic Mass423.161662
Topological Polar Surface Area79.4
Heavy Atom Count30
Formal Charge0
Complexity655
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-[(2,
5-dimethylphenyl)-(4-methylphenyl)sulfonylamino]-N-(pyridin-2-ylmethyl)
acetamide
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NCC2=CC=CC=N2)C3=C(C=CC(=C3)C)C
InChI: InChI=1/C23H25N3O3S/c1-17-8-11-21(12-9-17)30(28,
29)26(22-14-18(2)7-10-19(22)3)16-23(27)25-15-20-6-4-5-13-24-20/h4-14H,
15-16H2,1-3H3,(H,25,27)/f/h25H

 
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