N'-(2,4-dimethylphenyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]propanediamide

• ChemBase ID: 458230
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)CC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1C)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H25N3O4S/c1-13-5-6-15(14(2)11-13)19-17(22)12-16(21)18-7-10-25(23,24)20-8-3-4-9-20/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: FRAXIRGVEUFPIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2,4-dimethylphenyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]propanediamide
• IUPAC Traditional name: N'-(2,4-dimethylphenyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]propanediamide
• Synonyms: N-(2,4-dimethylphenyl)-N'-[2-(pyrrolidin-1-ylsulfonyl)ethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.228984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.84532523
• LogD (pH = 7.4): 0.8453246
• Log P: 0.84532523
• Molar Refractivity: 97.6225 cm^3
• Polarizability: 37.474487 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -3.05
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6