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

• ChemBase ID: 251917
• Molecular Formular: C10H16N2O4S
• Molecular Mass: 260.31004
• Monoisotopic Mass: 260.083078
• SMILES: c1(S(=O)(=O)N(CC)CC)cc(n(c1)C)C(=O)O
• Canonical SMILES: CCN(S(=O)(=O)c1cn(c(c1)C(=O)O)C)CC
• InChI: InChI=1S/C10H16N2O4S/c1-4-12(5-2)17(15,16)8-6-9(10(13)14)11(3)7-8/h6-7H,4-5H2,1-3H3,(H,13,14)
• InChIKey: CRHQLBYGZRRJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07838482
• PubChem SID: 164307827
• PubChem CID: 8893257

CALCULATED PROPERTIES

• Acid pKa: 3.3591352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5052085
• LogD (pH = 7.4): -2.7914982
• Log P: 0.62138885
• Molar Refractivity: 64.2957 cm^3
• Polarizability: 24.89266 Å^3
• Polar Surface Area: 79.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.474

Product Information

• Purity: 95%