4-[(2,4-dimethylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 274294
• Molecular Formular: C13H14N2O4S
• Molecular Mass: 294.32626
• Monoisotopic Mass: 294.06742794
• SMILES: S(=O)(=O)(c1cc([nH]c1)C(=O)O)Nc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)NS(=O)(=O)c1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C13H14N2O4S/c1-8-3-4-11(9(2)5-8)15-20(18,19)10-6-12(13(16)17)14-7-10/h3-7,14-15H,1-2H3,(H,16,17)
• InChIKey: NTLQGZZDYNCINW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,4-dimethylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-[(2,4-dimethylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-[(2,4-dimethylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD09053209
• PubChem SID: 164330204
• PubChem CID: 16780701

CALCULATED PROPERTIES

• Acid pKa: 3.5718012
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.21984996
• LogD (pH = 7.4): -1.3851188
• Log P: 2.145222
• Molar Refractivity: 74.8651 cm^3
• Polarizability: 28.833801 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 2.056

Product Information

• Purity: 95%