N-[2-(methylsulfamoyl)ethyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase ID: 375297
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: N1(C(=O)CC(C1)C(=O)NCCS(=O)(=O)NC)c1ccc(cc1)C(C)C
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)C1CC(=O)N(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C17H25N3O4S/c1-12(2)13-4-6-15(7-5-13)20-11-14(10-16(20)21)17(22)19-8-9-25(23,24)18-3/h4-7,12,14,18H,8-11H2,1-3H3,(H,19,22)
• InChIKey: IPXAZOZVUWCWPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methylsulfamoyl)ethyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-(4-isopropylphenyl)-N-[2-(methylsulfamoyl)ethyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-(4-isopropylphenyl)-N-{2-[(methylamino)sulfonyl]ethyl}-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.011491018
• Log P: 0.011510616
• Molar Refractivity: 95.0462 cm^3
• Polarizability: 37.545914 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.69299
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.011510356

供应商提供(Chembridge)

• Log P: 0.44
• LOG S: -2.25
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2