N-[1-(2,5-difluorophenyl)cyclopropyl]-2-fluoro-5-sulfamoylbenzamide

• ChemBase ID: 692912
• Molecular Formular: C16H13F3N2O3S
• Molecular Mass: 370.3462296
• Monoisotopic Mass: 370.05989795
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)c2cc(S(=O)(=O)N)ccc2F)CC1
• Canonical SMILES: Fc1ccc(c(c1)C1(CC1)NC(=O)c1cc(ccc1F)S(=O)(=O)N)F
• InChI: InChI=1S/C16H13F3N2O3S/c17-9-1-3-14(19)12(7-9)16(5-6-16)21-15(22)11-8-10(25(20,23)24)2-4-13(11)18/h1-4,7-8H,5-6H2,(H,21,22)(H2,20,23,24)
• InChIKey: ZXNCWSWAGZSNPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-fluoro-5-sulfamoylbenzamide
• IUPAC Traditional name: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-fluoro-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-N-[1-(2,5-difluorophenyl)cyclopropyl]-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.550837
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1954708
• LogD (pH = 7.4): 2.192797
• Log P: 2.1955051
• Molar Refractivity: 84.5536 cm^3
• Polarizability: 32.121204 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.68
• LOG S: -3.33
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4