1-methyl-4-[(propan-2-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 254727
• Molecular Formular: C9H14N2O4S
• Molecular Mass: 246.28346
• Monoisotopic Mass: 246.06742794
• SMILES: S(=O)(=O)(c1cc(n(c1)C)C(=O)O)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cn(c(c1)C(=O)O)C)C
• InChI: InChI=1S/C9H14N2O4S/c1-6(2)10-16(14,15)7-4-8(9(12)13)11(3)5-7/h4-6,10H,1-3H3,(H,12,13)
• InChIKey: JTVVNUHLHRQWDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[(propan-2-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-(isopropylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
• Synonyms: 4-[(isopropylamino)sulfonyl]-1-methyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD09052367
• PubChem SID: 164310637
• PubChem CID: 16779865

CALCULATED PROPERTIES

• Acid pKa: 3.3592513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.669015
• LogD (pH = 7.4): -2.9561408
• Log P: 0.45747983
• Molar Refractivity: 59.0692 cm^3
• Polarizability: 23.07214 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.194

Product Information

• Purity: 95%