5-[1-(benzylsulfamoyl)pyrrolidin-2-yl]-N-methylthiophene-2-carboxamide

• ChemBase ID: 759190
• Molecular Formular: C17H21N3O3S2
• Molecular Mass: 379.49694
• Monoisotopic Mass: 379.10243355
• SMILES: S(=O)(=O)(N1C(c2sc(C(=O)NC)cc2)CCC1)NCc1ccccc1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C17H21N3O3S2/c1-18-17(21)16-10-9-15(24-16)14-8-5-11-20(14)25(22,23)19-12-13-6-3-2-4-7-13/h2-4,6-7,9-10,14,19H,5,8,11-12H2,1H3,(H,18,21)
• InChIKey: XXIAOOOENIYXGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(benzylsulfamoyl)pyrrolidin-2-yl]-N-methylthiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(benzylsulfamoyl)pyrrolidin-2-yl]-N-methylthiophene-2-carboxamide
• Synonyms: 5-{1-[(benzylamino)sulfonyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.555057
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7138689
• LogD (pH = 7.4): 1.713603
• Log P: 1.7138722
• Molar Refractivity: 98.6172 cm^3
• Polarizability: 38.61931 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.86
• LOG S: -2.7
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4