1-[butyl(ethyl)sulfamoyl]piperidine-4-carboxylic acid

• ChemBase ID: 35010
• Molecular Formular: C12H24N2O4S
• Molecular Mass: 292.39496
• Monoisotopic Mass: 292.14567826
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)N(CC)CCCC
• Canonical SMILES: CCCCN(S(=O)(=O)N1CCC(CC1)C(=O)O)CC
• InChI: InChI=1S/C12H24N2O4S/c1-3-5-8-13(4-2)19(17,18)14-9-6-11(7-10-14)12(15)16/h11H,3-10H2,1-2H3,(H,15,16)
• InChIKey: YONWZKYBISAJPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[butyl(ethyl)sulfamoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[butyl(ethyl)sulfamoyl]piperidine-4-carboxylic acid
• Synonyms: 1-{[Butyl(ethyl)amino]sulfonyl}piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD12027195
• PubChem SID: 160998317
• PubChem CID: 25219592

CALCULATED PROPERTIES

• Acid pKa: 4.037509
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8163344
• LogD (pH = 7.4): -2.4799724
• Log P: 0.657218
• Molar Refractivity: 73.4325 cm^3
• Polarizability: 29.52635 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false