3-(2-cyanophenyl)-5-[(oxolan-2-ylmethyl)sulfamoyl]benzoic acid

• ChemBase ID: 584152
• Molecular Formular: C19H18N2O5S
• Molecular Mass: 386.42162
• Monoisotopic Mass: 386.09364269
• SMILES: S(=O)(=O)(c1cc(cc(C(=O)O)c1)c1c(C#N)cccc1)NCC1OCCC1
• Canonical SMILES: N#Cc1ccccc1c1cc(cc(c1)S(=O)(=O)NCC1CCCO1)C(=O)O
• InChI: InChI=1S/C19H18N2O5S/c20-11-13-4-1-2-6-18(13)14-8-15(19(22)23)10-17(9-14)27(24,25)21-12-16-5-3-7-26-16/h1-2,4,6,8-10,16,21H,3,5,7,12H2,(H,22,23)
• InChIKey: YGZUSSLZLCBAJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-cyanophenyl)-5-[(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-(2-cyanophenyl)-5-[(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
• Synonyms: 2'-cyano-5-{[(tetrahydrofuran-2-ylmethyl)amino]sulfonyl}biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6608021
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5457684
• LogD (pH = 7.4): -0.9391603
• Log P: 2.382446
• Molar Refractivity: 99.4813 cm^3
• Polarizability: 39.89308 Å^3
• Polar Surface Area: 116.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.25
• LOG S: -4.2
• Polar Surface Area: 116.49 Å^2
• Rotatable Bonds: 5