1-(4-methylbenzenesulfonyl)piperidin-4-amine

• ChemBase ID: 252863
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: S(=O)(=O)(N1CCC(CC1)N)c1ccc(cc1)C
• Canonical SMILES: NC1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C12H18N2O2S/c1-10-2-4-12(5-3-10)17(15,16)14-8-6-11(13)7-9-14/h2-5,11H,6-9,13H2,1H3
• InChIKey: DSHYCTJDCZLVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)piperidin-4-amine
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)piperidin-4-amine
• Synonyms: 1-[(4-methylphenyl)sulfonyl]piperidin-4-amine

Database IDs

• MDL Number: MFCD06740660
• PubChem SID: 164308773
• PubChem CID: 4778225

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2665298
• LogD (pH = 7.4): -1.6961974
• Log P: 0.7512279
• Molar Refractivity: 68.4323 cm^3
• Polarizability: 27.371443 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.042

Product Information

• Purity: 95%