N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}ethane-1-sulfonamide

• ChemBase ID: 585945
• Molecular Formular: C12H20N2O3S
• Molecular Mass: 272.3638
• Monoisotopic Mass: 272.11946351
• SMILES: S(=O)(=O)(NCC1CN(Cc2occc2)CC1)CC
• Canonical SMILES: CCS(=O)(=O)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C12H20N2O3S/c1-2-18(15,16)13-8-11-5-6-14(9-11)10-12-4-3-7-17-12/h3-4,7,11,13H,2,5-6,8-10H2,1H3
• InChIKey: FHPSXAXZIPDBTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}ethane-1-sulfonamide
• IUPAC Traditional name: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}ethanesulfonamide
• Synonyms: N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.367162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.221559
• LogD (pH = 7.4): -0.48829392
• Log P: 0.06653842
• Molar Refractivity: 70.4088 cm^3
• Polarizability: 28.06463 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.6
• LOG S: -0.69
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5