N-benzyl-2-(3-fluorophenyl)azepane-1-sulfonamide

• ChemBase ID: 852365
• Molecular Formular: C19H23FN2O2S
• Molecular Mass: 362.4615232
• Monoisotopic Mass: 362.14642721
• SMILES: S(=O)(=O)(N1C(c2cc(F)ccc2)CCCCC1)NCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)C1CCCCCN1S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C19H23FN2O2S/c20-18-11-7-10-17(14-18)19-12-5-2-6-13-22(19)25(23,24)21-15-16-8-3-1-4-9-16/h1,3-4,7-11,14,19,21H,2,5-6,12-13,15H2
• InChIKey: HQJFUVHMGDAPKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(3-fluorophenyl)azepane-1-sulfonamide
• IUPAC Traditional name: N-benzyl-2-(3-fluorophenyl)azepane-1-sulfonamide
• Synonyms: N-benzyl-2-(3-fluorophenyl)azepane-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.54665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.626071
• LogD (pH = 7.4): 3.6258
• Log P: 3.6260743
• Molar Refractivity: 97.3865 cm^3
• Polarizability: 38.569744 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.56
• LOG S: -4.88
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3