N-methyl-3-(2-methylpyrrolidine-1-carbonyl)-N-(thiophen-3-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 323048
• Molecular Formular: C18H22N2O3S2
• Molecular Mass: 378.50888
• Monoisotopic Mass: 378.10718457
• SMILES: S(=O)(=O)(N(Cc1cscc1)C)c1cc(C(=O)N2C(CCC2)C)ccc1
• Canonical SMILES: CC1CCCN1C(=O)c1cccc(c1)S(=O)(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C18H22N2O3S2/c1-14-5-4-9-20(14)18(21)16-6-3-7-17(11-16)25(22,23)19(2)12-15-8-10-24-13-15/h3,6-8,10-11,13-14H,4-5,9,12H2,1-2H3
• InChIKey: QNUMHOIDVSVJNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(2-methylpyrrolidine-1-carbonyl)-N-(thiophen-3-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-methyl-3-(2-methylpyrrolidine-1-carbonyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide
• Synonyms: N-methyl-3-[(2-methylpyrrolidin-1-yl)carbonyl]-N-(3-thienylmethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6519086
• LogD (pH = 7.4): 2.6519086
• Log P: 2.6519086
• Molar Refractivity: 100.5593 cm^3
• Polarizability: 38.8677 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.46
• LOG S: -4.06
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4