1-[2-(3-chlorophenyl)ethyl]-4-[(dimethylsulfamoyl)amino]pyrrolidin-2-one

• ChemBase ID: 609487
• Molecular Formular: C14H20ClN3O3S
• Molecular Mass: 345.8449
• Monoisotopic Mass: 345.0913902
• SMILES: S(=O)(=O)(NC1CC(=O)N(C1)CCc1cc(Cl)ccc1)N(C)C
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H20ClN3O3S/c1-17(2)22(20,21)16-13-9-14(19)18(10-13)7-6-11-4-3-5-12(15)8-11/h3-5,8,13,16H,6-7,9-10H2,1-2H3
• InChIKey: ZSJSLSUQQKKLEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5050955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5405457
• LogD (pH = 7.4): 0.540249
• Log P: 0.54055095
• Molar Refractivity: 85.8049 cm^3
• Polarizability: 34.310562 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.78
• LOG S: -3.46
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4