3-(cyclopentylsulfamoyl)-5-[3-(hydroxymethyl)phenyl]benzoic acid

• ChemBase ID: 413270
• Molecular Formular: C19H21NO5S
• Molecular Mass: 375.43874
• Monoisotopic Mass: 375.11404378
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc(CO)ccc1)NC1CCCC1
• Canonical SMILES: OCc1cccc(c1)c1cc(cc(c1)S(=O)(=O)NC1CCCC1)C(=O)O
• InChI: InChI=1S/C19H21NO5S/c21-12-13-4-3-5-14(8-13)15-9-16(19(22)23)11-18(10-15)26(24,25)20-17-6-1-2-7-17/h3-5,8-11,17,20-21H,1-2,6-7,12H2,(H,22,23)
• InChIKey: MXSTVNVHRWRCIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopentylsulfamoyl)-5-[3-(hydroxymethyl)phenyl]benzoic acid
• IUPAC Traditional name: 3-(cyclopentylsulfamoyl)-5-[3-(hydroxymethyl)phenyl]benzoic acid
• Synonyms: 5-[(cyclopentylamino)sulfonyl]-3'-(hydroxymethyl)biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6682818
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8656592
• LogD (pH = 7.4): -0.62359494
• Log P: 2.695113
• Molar Refractivity: 98.7341 cm^3
• Polarizability: 39.80696 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.3
• LOG S: -4.75
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 5