5-[(4-carbamoylpiperidin-1-yl)sulfonyl]furan-2-carboxylic acid

• ChemBase ID: 282639
• Molecular Formular: C11H14N2O6S
• Molecular Mass: 302.30366
• Monoisotopic Mass: 302.05725718
• SMILES: S(=O)(=O)(c1oc(cc1)C(=O)O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(o1)C(=O)O
• InChI: InChI=1S/C11H14N2O6S/c12-10(14)7-3-5-13(6-4-7)20(17,18)9-2-1-8(19-9)11(15)16/h1-2,7H,3-6H2,(H2,12,14)(H,15,16)
• InChIKey: UGKHWEDEMZUOSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-carbamoylpiperidin-1-yl)sulfonyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-(4-carbamoylpiperidin-1-ylsulfonyl)furan-2-carboxylic acid
• Synonyms: 5-{[4-(aminocarbonyl)piperidin-1-yl]sulfonyl}-2-furoic acid

Database IDs

• MDL Number: MFCD11099925
• PubChem SID: 180668170
• PubChem CID: 29077487

CALCULATED PROPERTIES

• Acid pKa: 3.0403228
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3258677
• LogD (pH = 7.4): -4.3697014
• Log P: -0.9000827
• Molar Refractivity: 67.1138 cm^3
• Polarizability: 26.641201 Å^3
• Polar Surface Area: 130.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.813

Product Information

• Purity: 95%