N-{[2-(diethylamino)pyridin-3-yl]methyl}pyrrolidine-1-sulfonamide

• ChemBase ID: 595929
• Molecular Formular: C14H24N4O2S
• Molecular Mass: 312.43096
• Monoisotopic Mass: 312.16199703
• SMILES: S(=O)(=O)(N1CCCC1)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNS(=O)(=O)N1CCCC1)CC
• InChI: InChI=1S/C14H24N4O2S/c1-3-17(4-2)14-13(8-7-9-15-14)12-16-21(19,20)18-10-5-6-11-18/h7-9,16H,3-6,10-12H2,1-2H3
• InChIKey: OHJSJQDHLYZVFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(diethylamino)pyridin-3-yl]methyl}pyrrolidine-1-sulfonamide
• IUPAC Traditional name: N-{[2-(diethylamino)pyridin-3-yl]methyl}pyrrolidine-1-sulfonamide
• Synonyms: N-{[2-(diethylamino)-3-pyridinyl]methyl}-1-pyrrolidinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.668472
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31082
• LogD (pH = 7.4): 0.9837982
• Log P: 1.0084398
• Molar Refractivity: 85.7677 cm^3
• Polarizability: 33.260017 Å^3
• Polar Surface Area: 65.54 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: 3.32
• LOG S: -3.8
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 2