1-[(5-carbamoylfuran-2-yl)sulfonyl]piperidine-4-carboxylic acid

• ChemBase ID: 281205
• Molecular Formular: C11H14N2O6S
• Molecular Mass: 302.30366
• Monoisotopic Mass: 302.05725718
• SMILES: S(=O)(=O)(c1oc(C(=O)N)cc1)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(o1)C(=O)N
• InChI: InChI=1S/C11H14N2O6S/c12-10(14)8-1-2-9(19-8)20(17,18)13-5-3-7(4-6-13)11(15)16/h1-2,7H,3-6H2,(H2,12,14)(H,15,16)
• InChIKey: BGTLKTZGFIVWFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-carbamoylfuran-2-yl)sulfonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5-carbamoylfuran-2-ylsulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-{[5-(aminocarbonyl)-2-furyl]sulfonyl}piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11099924
• PubChem SID: 180666736
• PubChem CID: 39871699

CALCULATED PROPERTIES

• Acid pKa: 3.5882406
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8067813
• LogD (pH = 7.4): -4.24712
• Log P: -0.9000827
• Molar Refractivity: 67.1138 cm^3
• Polarizability: 26.468359 Å^3
• Polar Surface Area: 130.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.998

Product Information

• Purity: 95%