N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}propane-1-sulfonamide

• ChemBase ID: 691891
• Molecular Formular: C16H24N4O2S
• Molecular Mass: 336.45236
• Monoisotopic Mass: 336.16199703
• SMILES: S(=O)(=O)(NCC1CN(Cc2nc3c([nH]2)cccc3)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)NCC1CCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H24N4O2S/c1-2-9-23(21,22)17-10-13-7-8-20(11-13)12-16-18-14-5-3-4-6-15(14)19-16/h3-6,13,17H,2,7-12H2,1H3,(H,18,19)
• InChIKey: AUFJVPILOPOESL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}propane-1-sulfonamide
• IUPAC Traditional name: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}propane-1-sulfonamide
• Synonyms: N-{[1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}propane-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.960224
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4517047
• LogD (pH = 7.4): 0.78538704
• Log P: 0.8882388
• Molar Refractivity: 90.7794 cm^3
• Polarizability: 37.320488 Å^3
• Polar Surface Area: 78.09 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: 1.93
• LOG S: -2.29
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6