4-fluoro-3-[3-(pyridin-2-yl)azetidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 818013
• Molecular Formular: C15H14FN3O3S
• Molecular Mass: 335.3533632
• Monoisotopic Mass: 335.07399054
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2F)CC(C1)c1ncccc1
• Canonical SMILES: Fc1ccc(cc1C(=O)N1CC(C1)c1ccccn1)S(=O)(=O)N
• InChI: InChI=1S/C15H14FN3O3S/c16-13-5-4-11(23(17,21)22)7-12(13)15(20)19-8-10(9-19)14-3-1-2-6-18-14/h1-7,10H,8-9H2,(H2,17,21,22)
• InChIKey: WOPGZLDCJYTWBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-[3-(pyridin-2-yl)azetidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-3-[3-(pyridin-2-yl)azetidine-1-carbonyl]benzenesulfonamide
• Synonyms: 4-fluoro-3-{[3-(2-pyridinyl)-1-azetidinyl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5930406
• LogD (pH = 7.4): 0.6229005
• Log P: 0.62604845
• Molar Refractivity: 82.0249 cm^3
• Polarizability: 31.702112 Å^3
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.13
• LOG S: -0.69
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 3