1-methyl-4-(methylsulfamoyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 252065
• Molecular Formular: C7H10N2O4S
• Molecular Mass: 218.2303
• Monoisotopic Mass: 218.03612781
• SMILES: c1(S(=O)(=O)NC)cc(n(c1)C)C(=O)O
• Canonical SMILES: CNS(=O)(=O)c1cn(c(c1)C(=O)O)C
• InChI: InChI=1S/C7H10N2O4S/c1-8-14(12,13)5-3-6(7(10)11)9(2)4-5/h3-4,8H,1-2H3,(H,10,11)
• InChIKey: JHLFPAOYEMGHPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(methylsulfamoyl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylic acid
• Synonyms: 1-methyl-4-[(methylamino)sulfonyl]-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD07847870
• PubChem SID: 164307975
• PubChem CID: 9106624

CALCULATED PROPERTIES

• Acid pKa: 3.3592772
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4423728
• LogD (pH = 7.4): -3.7294858
• Log P: -0.31590313
• Molar Refractivity: 49.9018 cm^3
• Polarizability: 19.442066 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.356

Product Information

• Purity: 95%