2-{[4-(piperidin-1-yl)phenyl]sulfamoyl}acetic acid

• ChemBase ID: 263113
• Molecular Formular: C13H18N2O4S
• Molecular Mass: 298.35802
• Monoisotopic Mass: 298.09872807
• SMILES: S(=O)(=O)(CC(=O)O)Nc1ccc(N2CCCCC2)cc1
• Canonical SMILES: OC(=O)CS(=O)(=O)Nc1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C13H18N2O4S/c16-13(17)10-20(18,19)14-11-4-6-12(7-5-11)15-8-2-1-3-9-15/h4-7,14H,1-3,8-10H2,(H,16,17)
• InChIKey: OETZZFWIZZDPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(piperidin-1-yl)phenyl]sulfamoyl}acetic acid
• IUPAC Traditional name: {[4-(piperidin-1-yl)phenyl]sulfamoyl}acetic acid
• Synonyms: 2-{[4-(piperidin-1-yl)phenyl]sulfamoyl}acetic acid

Database IDs

• MDL Number: MFCD13195974
• PubChem SID: 164319023
• PubChem CID: 43361777

CALCULATED PROPERTIES

• Acid pKa: 3.2942655
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.025627
• LogD (pH = 7.4): -2.015777
• Log P: -0.9565654
• Molar Refractivity: 75.7678 cm^3
• Polarizability: 29.518501 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.544

Product Information

• Purity: 95%