1-[2-(ethanesulfonyl)phenyl]piperidin-4-amine

• ChemBase ID: 265440
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: S(=O)(=O)(c1c(N2CCC(CC2)N)cccc1)CC
• Canonical SMILES: CCS(=O)(=O)c1ccccc1N1CCC(CC1)N
• InChI: InChI=1S/C13H20N2O2S/c1-2-18(16,17)13-6-4-3-5-12(13)15-9-7-11(14)8-10-15/h3-6,11H,2,7-10,14H2,1H3
• InChIKey: RWHZGMSHDGVKGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(ethanesulfonyl)phenyl]piperidin-4-amine
• IUPAC Traditional name: 1-[2-(ethanesulfonyl)phenyl]piperidin-4-amine
• Synonyms: 1-[2-(ethanesulfonyl)phenyl]piperidin-4-amine

Database IDs

• MDL Number: MFCD11981135
• PubChem SID: 164321350
• PubChem CID: 43383320

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3578393
• LogD (pH = 7.4): -1.5260165
• Log P: 0.64177316
• Molar Refractivity: 74.5376 cm^3
• Polarizability: 29.29282 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.308

Product Information

• Purity: 95%