4-[(carbamoylmethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 279247
• Molecular Formular: C7H9N3O5S
• Molecular Mass: 247.22846
• Monoisotopic Mass: 247.0262914
• SMILES: S(=O)(=O)(c1cc([nH]c1)C(=O)O)NCC(=O)N
• Canonical SMILES: NC(=O)CNS(=O)(=O)c1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C7H9N3O5S/c8-6(11)3-10-16(14,15)4-1-5(7(12)13)9-2-4/h1-2,9-10H,3H2,(H2,8,11)(H,12,13)
• InChIKey: DCSBSJMOHRNRCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(carbamoylmethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-(carbamoylmethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-[(carbamoylmethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD11167868
• PubChem SID: 164335157
• PubChem CID: 28740505

CALCULATED PROPERTIES

• Acid pKa: 3.5720646
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.7908387
• LogD (pH = 7.4): -5.2217712
• Log P: -1.8685385
• Molar Refractivity: 52.9119 cm^3
• Polarizability: 20.865807 Å^3
• Polar Surface Area: 142.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -1.181

Product Information

• Purity: 95%