N-{3-[(dimethylsulfamoyl)amino]phenyl}-3-(propoxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 671888
• Molecular Formular: C17H28N4O4S
• Molecular Mass: 384.49362
• Monoisotopic Mass: 384.1831264
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CC(CC2)COCCC)ccc1)N(C)C
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H28N4O4S/c1-4-10-25-13-14-8-9-21(12-14)17(22)18-15-6-5-7-16(11-15)19-26(23,24)20(2)3/h5-7,11,14,19H,4,8-10,12-13H2,1-3H3,(H,18,22)
• InChIKey: YMPPFURQFJPMMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(dimethylsulfamoyl)amino]phenyl}-3-(propoxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-{3-[(dimethylsulfamoyl)amino]phenyl}-3-(propoxymethyl)pyrrolidine-1-carboxamide
• Synonyms: N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-3-(propoxymethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.728052
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.58730143
• LogD (pH = 7.4): 0.58712405
• Log P: 0.58730495
• Molar Refractivity: 102.5087 cm^3
• Polarizability: 39.755573 Å^3
• Polar Surface Area: 90.98 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: 0.75
• LOG S: -2.64
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6