1-methyl-4-(piperidine-1-sulfonyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 256459
• Molecular Formular: C11H16N2O4S
• Molecular Mass: 272.32074
• Monoisotopic Mass: 272.083078
• SMILES: S(=O)(=O)(c1cc(n(c1)C)C(=O)O)N1CCCCC1
• Canonical SMILES: OC(=O)c1cc(cn1C)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C11H16N2O4S/c1-12-8-9(7-10(12)11(14)15)18(16,17)13-5-3-2-4-6-13/h7-8H,2-6H2,1H3,(H,14,15)
• InChIKey: KSRZOKMBEVEESD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(piperidine-1-sulfonyl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-4-(piperidine-1-sulfonyl)pyrrole-2-carboxylic acid
• Synonyms: 1-methyl-4-(piperidin-1-ylsulfonyl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD09052822
• PubChem SID: 164312369
• PubChem CID: 16780318

CALCULATED PROPERTIES

• Acid pKa: 3.359134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3684595
• LogD (pH = 7.4): -2.6547484
• Log P: 0.7581391
• Molar Refractivity: 66.9405 cm^3
• Polarizability: 26.008698 Å^3
• Polar Surface Area: 79.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 1.537

Product Information

• Purity: 95%