4-{2-[2-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-5-oxopyrrolidin-1-yl]ethyl}benzene-1-sulfonamide

• ChemBase ID: 832255
• Molecular Formular: C22H28FN3O4S
• Molecular Mass: 449.5388232
• Monoisotopic Mass: 449.17845561
• SMILES: S(=O)(=O)(c1ccc(CCN2C(=O)CCC2CCNCCOc2ccc(F)cc2)cc1)N
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1CCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C22H28FN3O4S/c23-18-3-6-20(7-4-18)30-16-14-25-13-11-19-5-10-22(27)26(19)15-12-17-1-8-21(9-2-17)31(24,28)29/h1-4,6-9,19,25H,5,10-16H2,(H2,24,28,29)
• InChIKey: DUDYPSCXBJFQJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-5-oxopyrrolidin-1-yl]ethyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{2-[2-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-5-oxopyrrolidin-1-yl]ethyl}benzenesulfonamide
• Synonyms: 4-{2-[2-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-5-oxo-1-pyrrolidinyl]ethyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.300072
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3669116
• LogD (pH = 7.4): -0.26862386
• Log P: 1.515956
• Molar Refractivity: 116.7087 cm^3
• Polarizability: 45.992195 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.28
• LOG S: -2.73
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 11