3-(cyclopropylsulfamoyl)-5-(2-fluoro-6-methoxyphenyl)benzoic acid

• ChemBase ID: 539758
• Molecular Formular: C17H16FNO5S
• Molecular Mass: 365.3760432
• Monoisotopic Mass: 365.07332184
• SMILES: S(=O)(=O)(c1cc(c2c(F)cccc2OC)cc(C(=O)O)c1)NC1CC1
• Canonical SMILES: COc1cccc(c1c1cc(cc(c1)S(=O)(=O)NC1CC1)C(=O)O)F
• InChI: InChI=1S/C17H16FNO5S/c1-24-15-4-2-3-14(18)16(15)10-7-11(17(20)21)9-13(8-10)25(22,23)19-12-5-6-12/h2-4,7-9,12,19H,5-6H2,1H3,(H,20,21)
• InChIKey: WAPCTYBXIVLAOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylsulfamoyl)-5-(2-fluoro-6-methoxyphenyl)benzoic acid
• IUPAC Traditional name: 3-(cyclopropylsulfamoyl)-5-(2-fluoro-6-methoxyphenyl)benzoic acid
• Synonyms: 5-[(cyclopropylamino)sulfonyl]-2'-fluoro-6'-methoxybiphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.642238
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7037519
• LogD (pH = 7.4): -0.77031815
• Log P: 2.558356
• Molar Refractivity: 89.3958 cm^3
• Polarizability: 35.911808 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.58
• LOG S: -4.92
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5