1-[2-(4-bromobenzenesulfonyl)ethyl]piperidin-3-amine

• ChemBase ID: 273790
• Molecular Formular: C13H19BrN2O2S
• Molecular Mass: 347.27116
• Monoisotopic Mass: 346.03506086
• SMILES: S(=O)(=O)(CCN1CC(N)CCC1)c1ccc(cc1)Br
• Canonical SMILES: NC1CCCN(C1)CCS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C13H19BrN2O2S/c14-11-3-5-13(6-4-11)19(17,18)9-8-16-7-1-2-12(15)10-16/h3-6,12H,1-2,7-10,15H2
• InChIKey: DZFNKHGMACDNKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-bromobenzenesulfonyl)ethyl]piperidin-3-amine
• IUPAC Traditional name: 1-[2-(4-bromobenzenesulfonyl)ethyl]piperidin-3-amine
• Synonyms: 1-{2-[(4-bromobenzene)sulfonyl]ethyl}piperidin-3-amine

Database IDs

• MDL Number: MFCD13336272
• PubChem SID: 164329700
• PubChem CID: 54592929

CALCULATED PROPERTIES

• Acid pKa: 19.205753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5534866
• LogD (pH = 7.4): -0.38772082
• Log P: 1.4217215
• Molar Refractivity: 80.3679 cm^3
• Polarizability: 32.457672 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.964

Product Information

• Purity: 95%