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

• ChemBase ID: 33890
• Molecular Formular: C12H19ClN2O2S
• Molecular Mass: 290.80946
• Monoisotopic Mass: 290.08557654
• SMILES: S(=O)(=O)(N1CCC(CC1)N)c1ccc(cc1)C.Cl
• Canonical SMILES: NC1CCN(CC1)S(=O)(=O)c1ccc(cc1)C.Cl
• InChI: InChI=1S/C12H18N2O2S.ClH/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;1H
• InChIKey: KAEPPNIAQVXQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)piperidin-4-amine hydrochloride
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)piperidin-4-amine hydrochloride
• Synonyms: 1-[(4-Methylphenyl)sulfonyl]piperidin-4-amine hydrochloride; 1-tosylpiperidin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD09455693
• PubChem SID: 160997197
• PubChem CID: 17221655

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl