2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 250447
• Molecular Formular: C14H16N2O4S
• Molecular Mass: 308.35284
• Monoisotopic Mass: 308.083078
• SMILES: c1(c(n(c(c1)C)Cc1ccc(S(=O)(=O)N)cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n(c1C)Cc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C14H16N2O4S/c1-9-7-13(14(17)18)10(2)16(9)8-11-3-5-12(6-4-11)21(15,19)20/h3-7H,8H2,1-2H3,(H,17,18)(H2,15,19,20)
• InChIKey: IQLLNIKUNMMXRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxylic acid
• Synonyms: 1-[4-(aminosulfonyl)benzyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD07348556
• PubChem SID: 164306357
• PubChem CID: 7131107

CALCULATED PROPERTIES

• Acid pKa: 3.390697
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.43245667
• LogD (pH = 7.4): -1.7416245
• Log P: 1.6640154
• Molar Refractivity: 80.0396 cm^3
• Polarizability: 30.581459 Å^3
• Polar Surface Area: 102.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.755

Product Information

• Purity: 95%