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

• ChemBase ID: 250368
• Molecular Formular: C9H14N2O4S
• Molecular Mass: 246.28346
• Monoisotopic Mass: 246.06742794
• SMILES: S(=O)(=O)(c1cc([nH]c1)C(=O)O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1c[nH]c(c1)C(=O)O)CC
• InChI: InChI=1S/C9H14N2O4S/c1-3-11(4-2)16(14,15)7-5-8(9(12)13)10-6-7/h5-6,10H,3-4H2,1-2H3,(H,12,13)
• InChIKey: MSZLTQALLQOGMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07345670
• PubChem SID: 164306278
• PubChem CID: 16226755

CALCULATED PROPERTIES

• Acid pKa: 3.5719633
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5246768
• LogD (pH = 7.4): -2.954814
• Log P: 0.39771277
• Molar Refractivity: 59.399 cm^3
• Polarizability: 23.14748 Å^3
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 1.286

Product Information

• Purity: 95%