1-{3-[(2-methanesulfonylethyl)sulfamoyl]benzoyl}-2-methylpyrrolidine

• ChemBase ID: 510188
• Molecular Formular: C15H22N2O5S2
• Molecular Mass: 374.47558
• Monoisotopic Mass: 374.09701381
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C(CCC2)C)ccc1)NCCS(=O)(=O)C
• Canonical SMILES: CC1CCCN1C(=O)c1cccc(c1)S(=O)(=O)NCCS(=O)(=O)C
• InChI: InChI=1S/C15H22N2O5S2/c1-12-5-4-9-17(12)15(18)13-6-3-7-14(11-13)24(21,22)16-8-10-23(2,19)20/h3,6-7,11-12,16H,4-5,8-10H2,1-2H3
• InChIKey: SMIQBPQMVQVJRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(2-methanesulfonylethyl)sulfamoyl]benzoyl}-2-methylpyrrolidine
• IUPAC Traditional name: 1-{3-[(2-methanesulfonylethyl)sulfamoyl]benzoyl}-2-methylpyrrolidine
• Synonyms: 3-[(2-methylpyrrolidin-1-yl)carbonyl]-N-[2-(methylsulfonyl)ethyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.877405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.39700612
• LogD (pH = 7.4): -0.39826924
• Log P: -0.3969899
• Molar Refractivity: 92.0116 cm^3
• Polarizability: 36.718113 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.35
• LOG S: -2.94
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 5