N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dimethyl-5-sulfamoylbenzamide

• ChemBase ID: 663908
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2N(CCC2)CC)cc(c1C)C)N
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C16H25N3O3S/c1-4-19-7-5-6-14(19)10-18-16(20)13-8-11(2)12(3)15(9-13)23(17,21)22/h8-9,14H,4-7,10H2,1-3H3,(H,18,20)(H2,17,21,22)
• InChIKey: LRUQAOKUQYISSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dimethyl-5-sulfamoylbenzamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dimethyl-5-sulfamoylbenzamide
• Synonyms: 3-(aminosulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4,5-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.188473
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.392196
• LogD (pH = 7.4): 0.34963784
• Log P: 1.3671849
• Molar Refractivity: 92.2523 cm^3
• Polarizability: 35.67308 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -3.45
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 5