4-[(dimethylsulfamoyl)amino]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

• ChemBase ID: 383213
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: S(=O)(=O)(NC1CC(=O)N(C1)CCc1ccc(cc1)OC)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H23N3O4S/c1-17(2)23(20,21)16-13-10-15(19)18(11-13)9-8-12-4-6-14(22-3)7-5-12/h4-7,13,16H,8-11H2,1-3H3
• InChIKey: CGQZBDRHSMXITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylsulfamoyl)amino]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 4-[(dimethylsulfamoyl)amino]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• Synonyms: N'-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5050955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22117028
• LogD (pH = 7.4): -0.22146693
• Log P: -0.22116497
• Molar Refractivity: 87.4633 cm^3
• Polarizability: 34.94017 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.16
• LOG S: -2.51
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4