1-methyl-4-sulfamoyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 254673
• Molecular Formular: C6H9N3O3S
• Molecular Mass: 203.21896
• Monoisotopic Mass: 203.03646216
• SMILES: c1(S(=O)(=O)N)cc(n(c1)C)C(=O)N
• Canonical SMILES: NC(=O)c1cc(cn1C)S(=O)(=O)N
• InChI: InChI=1S/C6H9N3O3S/c1-9-3-4(13(8,11)12)2-5(9)6(7)10/h2-3H,1H3,(H2,7,10)(H2,8,11,12)
• InChIKey: FPFGZTIXKKCTRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-sulfamoyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 1-methyl-4-sulfamoylpyrrole-2-carboxamide
• Synonyms: 4-(aminosulfonyl)-1-methyl-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD09863334
• PubChem SID: 164310583
• PubChem CID: 28818859

CALCULATED PROPERTIES

• Acid pKa: 9.831909
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3465397
• LogD (pH = 7.4): -1.3479421
• Log P: -1.3465219
• Molar Refractivity: 46.8273 cm^3
• Polarizability: 18.091585 Å^3
• Polar Surface Area: 108.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.139

Product Information

• Purity: 95%