1-methyl-4-(piperazine-1-sulfonyl)-1H-pyrrole-2-carboxamide

• ChemBase ID: 252235
• Molecular Formular: C10H16N4O3S
• Molecular Mass: 272.32404
• Monoisotopic Mass: 272.09431139
• SMILES: S(=O)(=O)(c1cc(n(c1)C)C(=O)N)N1CCNCC1
• Canonical SMILES: NC(=O)c1cc(cn1C)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C10H16N4O3S/c1-13-7-8(6-9(13)10(11)15)18(16,17)14-4-2-12-3-5-14/h6-7,12H,2-5H2,1H3,(H2,11,15)
• InChIKey: FKRUBMVODOFHLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(piperazine-1-sulfonyl)-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 1-methyl-4-(piperazine-1-sulfonyl)pyrrole-2-carboxamide
• Synonyms: 1-methyl-4-(piperazin-1-ylsulfonyl)-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD08262839
• PubChem SID: 164308145
• PubChem CID: 9504111

CALCULATED PROPERTIES

• Acid pKa: 14.297797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0967422
• LogD (pH = 7.4): -1.6336886
• Log P: -1.435098
• Molar Refractivity: 67.3761 cm^3
• Polarizability: 26.18828 Å^3
• Polar Surface Area: 97.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.391

Product Information

• Purity: 95%