1-(4-acetamidobenzenesulfonyl)piperidine-2-carboxylic acid

• ChemBase ID: 113275
• Molecular Formular: C14H18N2O5S
• Molecular Mass: 326.36812
• Monoisotopic Mass: 326.09364269
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCCC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCCC1C(=O)O
• InChI: InChI=1S/C14H18N2O5S/c1-10(17)15-11-5-7-12(8-6-11)22(20,21)16-9-3-2-4-13(16)14(18)19/h5-8,13H,2-4,9H2,1H3,(H,15,17)(H,18,19)
• InChIKey: BGVXSLAPWITTFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetamidobenzenesulfonyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-acetamidobenzenesulfonyl)piperidine-2-carboxylic acid
• Synonyms: 1-{[4-(Acetylamino)phenyl]sulfonyl}piperidine-2-carboxylic acid

Database IDs

• CAS Number: 474625-95-1
• MDL Number: MFCD01925610
• PubChem SID: 162097809
• PubChem CID: 2770165

CALCULATED PROPERTIES

• Acid pKa: 3.0745187
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5895604
• LogD (pH = 7.4): -2.6604042
• Log P: 0.8046448
• Molar Refractivity: 80.8442 cm^3
• Polarizability: 31.4328 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.543

Product Information

• Purity: 95%; 95+%