2-fluoro-N-(2-oxoazepan-3-yl)-5-sulfamoylbenzamide

• ChemBase ID: 396678
• Molecular Formular: C13H16FN3O4S
• Molecular Mass: 329.3472432
• Monoisotopic Mass: 329.08455523
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2C(=O)NCCCC2)c(cc1)F)N
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C13H16FN3O4S/c14-10-5-4-8(22(15,20)21)7-9(10)12(18)17-11-3-1-2-6-16-13(11)19/h4-5,7,11H,1-3,6H2,(H,16,19)(H,17,18)(H2,15,20,21)
• InChIKey: PRXNUBOTLIYXJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-(2-oxoazepan-3-yl)-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-(2-oxoazepan-3-yl)-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-(2-oxo-3-azepanyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.550382
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.24670021
• LogD (pH = 7.4): -0.24937686
• Log P: -0.24666594
• Molar Refractivity: 77.0982 cm^3
• Polarizability: 29.855328 Å^3
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.44
• LOG S: -1.68
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 3