2-fluoro-N-[1-(pyridin-2-ylmethyl)azepan-3-yl]benzene-1-sulfonamide

• ChemBase ID: 377313
• Molecular Formular: C18H22FN3O2S
• Molecular Mass: 363.4495832
• Monoisotopic Mass: 363.14167618
• SMILES: S(=O)(=O)(c1c(F)cccc1)NC1CN(Cc2ncccc2)CCCC1
• Canonical SMILES: Fc1ccccc1S(=O)(=O)NC1CCCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C18H22FN3O2S/c19-17-9-1-2-10-18(17)25(23,24)21-16-8-4-6-12-22(14-16)13-15-7-3-5-11-20-15/h1-3,5,7,9-11,16,21H,4,6,8,12-14H2
• InChIKey: PNCALAMYKKOEMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[1-(pyridin-2-ylmethyl)azepan-3-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 2-fluoro-N-[1-(pyridin-2-ylmethyl)azepan-3-yl]benzenesulfonamide
• Synonyms: 2-fluoro-N-[1-(pyridin-2-ylmethyl)azepan-3-yl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.687391
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5926578
• LogD (pH = 7.4): 2.4095325
• Log P: 2.462705
• Molar Refractivity: 95.0938 cm^3
• Polarizability: 37.656456 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -1.09
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4