2-(5-carbamoyl-1H-pyrrole-3-sulfonamido)acetic acid

• ChemBase ID: 284237
• Molecular Formular: C7H9N3O5S
• Molecular Mass: 247.22846
• Monoisotopic Mass: 247.0262914
• SMILES: S(=O)(=O)(c1cc([nH]c1)C(=O)N)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1c[nH]c(c1)C(=O)N
• InChI: InChI=1S/C7H9N3O5S/c8-7(13)5-1-4(2-9-5)16(14,15)10-3-6(11)12/h1-2,9-10H,3H2,(H2,8,13)(H,11,12)
• InChIKey: QOCXEOJICUSOCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-carbamoyl-1H-pyrrole-3-sulfonamido)acetic acid
• IUPAC Traditional name: 5-carbamoyl-1H-pyrrole-3-sulfonamidoacetic acid
• Synonyms: 2-(5-carbamoyl-1H-pyrrole-3-sulfonamido)acetic acid

Database IDs

• MDL Number: MFCD20502106
• PubChem SID: 180669768
• PubChem CID: 54595915

CALCULATED PROPERTIES

• Acid pKa: 2.7675447
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.537526
• LogD (pH = 7.4): -5.3669977
• Log P: -1.8685385
• Molar Refractivity: 52.9119 cm^3
• Polarizability: 20.695688 Å^3
• Polar Surface Area: 142.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): -1.137

Product Information

• Purity: 95%