4-[(2-aminoethyl)sulfamoyl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 255077
• Molecular Formular: C8H14N4O3S
• Molecular Mass: 246.28676
• Monoisotopic Mass: 246.07866133
• SMILES: c1(S(=O)(=O)NCCN)cc(n(c1)C)C(=O)N
• Canonical SMILES: NCCNS(=O)(=O)c1cn(c(c1)C(=O)N)C
• InChI: InChI=1S/C8H14N4O3S/c1-12-5-6(4-7(12)8(10)13)16(14,15)11-3-2-9/h4-5,11H,2-3,9H2,1H3,(H2,10,13)
• InChIKey: BZDHQNOBMSRBAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-aminoethyl)sulfamoyl]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-[(2-aminoethyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
• Synonyms: 4-{[(2-aminoethyl)amino]sulfonyl}-1-methyl-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD09971413
• PubChem SID: 164310987
• PubChem CID: 28819104

CALCULATED PROPERTIES

• Acid pKa: 9.869241
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.853523
• LogD (pH = 7.4): -3.630859
• Log P: -2.340483
• Molar Refractivity: 59.6738 cm^3
• Polarizability: 23.250208 Å^3
• Polar Surface Area: 120.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.941

Product Information

• Purity: 95%