3-(3-cyanophenyl)-5-(cyclopropylsulfamoyl)benzoic acid

• ChemBase ID: 543803
• Molecular Formular: C17H14N2O4S
• Molecular Mass: 342.36906
• Monoisotopic Mass: 342.06742794
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc(C#N)ccc1)NC1CC1
• Canonical SMILES: N#Cc1cccc(c1)c1cc(cc(c1)S(=O)(=O)NC1CC1)C(=O)O
• InChI: InChI=1S/C17H14N2O4S/c18-10-11-2-1-3-12(6-11)13-7-14(17(20)21)9-16(8-13)24(22,23)19-15-4-5-15/h1-3,6-9,15,19H,4-5H2,(H,20,21)
• InChIKey: OJRCDJBHKYPQNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-cyanophenyl)-5-(cyclopropylsulfamoyl)benzoic acid
• IUPAC Traditional name: 3-(3-cyanophenyl)-5-(cyclopropylsulfamoyl)benzoic acid
• Synonyms: 3'-cyano-5-[(cyclopropylamino)sulfonyl]biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6678066
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.59950894
• LogD (pH = 7.4): -0.8894721
• Log P: 2.4294217
• Molar Refractivity: 88.4378 cm^3
• Polarizability: 35.503445 Å^3
• Polar Surface Area: 107.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.43
• LOG S: -4.89
• Polar Surface Area: 107.26 Å^2
• Rotatable Bonds: 4