4-fluoro-3-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}benzene-1-sulfonamide

• ChemBase ID: 722271
• Molecular Formular: C17H16F2N2O4S
• Molecular Mass: 382.3817464
• Monoisotopic Mass: 382.07988444
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C2)OCc2c(F)cccc2)c(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1C(=O)N1CC(C1)OCc1ccccc1F)S(=O)(=O)N
• InChI: InChI=1S/C17H16F2N2O4S/c18-15-4-2-1-3-11(15)10-25-12-8-21(9-12)17(22)14-7-13(26(20,23)24)5-6-16(14)19/h1-7,12H,8-10H2,(H2,20,23,24)
• InChIKey: IRXKWHQWOVYDHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-3-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}benzenesulfonamide
• Synonyms: 4-fluoro-3-({3-[(2-fluorobenzyl)oxy]-1-azetidinyl}carbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7283783
• LogD (pH = 7.4): 1.7256954
• Log P: 1.7284126
• Molar Refractivity: 90.8778 cm^3
• Polarizability: 34.887157 Å^3
• Polar Surface Area: 89.7 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: 0.45
• LOG S: -2.37
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 5