4-[(furan-2-ylmethyl)sulfamoyl]-1-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 254678
• Molecular Formular: C11H12N2O5S
• Molecular Mass: 284.28838
• Monoisotopic Mass: 284.04669249
• SMILES: c1(S(=O)(=O)NCc2occc2)cc(n(c1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(cn1C)S(=O)(=O)NCc1ccco1
• InChI: InChI=1S/C11H12N2O5S/c1-13-7-9(5-10(13)11(14)15)19(16,17)12-6-8-3-2-4-18-8/h2-5,7,12H,6H2,1H3,(H,14,15)
• InChIKey: JXPZNUKNOVASSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(furan-2-ylmethyl)sulfamoyl]-1-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-[(furan-2-ylmethyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
• Synonyms: 4-{[(2-furylmethyl)amino]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD09053184
• PubChem SID: 164310588
• PubChem CID: 16780675

CALCULATED PROPERTIES

• Acid pKa: 3.359242
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6576874
• LogD (pH = 7.4): -2.9448283
• Log P: 0.4688166
• Molar Refractivity: 66.9053 cm^3
• Polarizability: 25.895655 Å^3
• Polar Surface Area: 101.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.3

Product Information

• Purity: 95%