1-(4-acetamidobenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 42217
• Molecular Formular: C14H18N2O5S
• Molecular Mass: 326.36812
• Monoisotopic Mass: 326.09364269
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C14H18N2O5S/c1-10(17)15-12-2-4-13(5-3-12)22(20,21)16-8-6-11(7-9-16)14(18)19/h2-5,11H,6-9H2,1H3,(H,15,17)(H,18,19)
• InChIKey: ZIGSKXXFCYUAMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetamidobenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-acetamidobenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-{[4-(Acetylamino)phenyl]sulfonyl}-4-piperidinecarboxylic acid; 1-[4-(Acetamido)phenylsulphonyl]piperidine-4-carboxylic acid; 1-((4-acetamidophenyl)sulfonyl)piperidine-4-carboxylic acid; 1-{[4-(Acetylamino)phenyl]sulfonyl}piperidine-4-carboxylic acid; 1-(4-Acetylamino-benzenesulfonyl)-piperidine-4-carboxylic acid

Database IDs

• CAS Number: 314744-44-0
• MDL Number: MFCD02081043
• PubChem SID: 162046980
• PubChem CID: 788623

CALCULATED PROPERTIES

• Acid pKa: 3.4384
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7133607
• LogD (pH = 7.4): -3.0554354
• Log P: 0.33744973
• Molar Refractivity: 81.2542 cm^3
• Polarizability: 31.4329 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217 °C; 215-217°C
• Partition Coefficient: -0.075

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95%; 95+%