1-(4-acetamidobenzenesulfonyl)piperidine-3-carboxylic acid

• ChemBase ID: 113274
• Molecular Formular: C14H18N2O5S
• Molecular Mass: 326.36812
• Monoisotopic Mass: 326.09364269
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CCC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C14H18N2O5S/c1-10(17)15-12-4-6-13(7-5-12)22(20,21)16-8-2-3-11(9-16)14(18)19/h4-7,11H,2-3,8-9H2,1H3,(H,15,17)(H,18,19)
• InChIKey: XSHYXBVTNCEQGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetamidobenzenesulfonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-acetamidobenzenesulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-((4-acetamidophenyl)sulfonyl)piperidine-3-carboxylic acid; 1-(4-Acetylamino-benzenesulfonyl)-piperidine-3-carboxylic acid; 1-{[4-(Acetylamino)phenyl]sulfonyl}piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD02655936
• PubChem SID: 162098724
• PubChem CID: 2770164

CALCULATED PROPERTIES

• Acid pKa: 3.4216936
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5734582
• LogD (pH = 7.4): -2.9039726
• Log P: 0.49335718
• Molar Refractivity: 81.1002 cm^3
• Polarizability: 31.432894 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.075

Product Information

• Purity: 95%; 95+%