4-fluoro-3-[2-(furan-2-yl)azepane-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 418034
• Molecular Formular: C17H19FN2O4S
• Molecular Mass: 366.4071632
• Monoisotopic Mass: 366.10495632
• SMILES: C(=O)(N1C(c2occc2)CCCCC1)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: Fc1ccc(cc1C(=O)N1CCCCCC1c1ccco1)S(=O)(=O)N
• InChI: InChI=1S/C17H19FN2O4S/c18-14-8-7-12(25(19,22)23)11-13(14)17(21)20-9-3-1-2-5-15(20)16-6-4-10-24-16/h4,6-8,10-11,15H,1-3,5,9H2,(H2,19,22,23)
• InChIKey: IBMZHJHOQYXWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-[2-(furan-2-yl)azepane-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-3-[2-(furan-2-yl)azepane-1-carbonyl]benzenesulfonamide
• Synonyms: 4-fluoro-3-{[2-(2-furyl)azepan-1-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.548837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1593583
• LogD (pH = 7.4): 2.156672
• Log P: 2.1593926
• Molar Refractivity: 90.7208 cm^3
• Polarizability: 35.000538 Å^3
• Polar Surface Area: 93.61 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: -2.84
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 3