5-methanesulfonyl-2-(piperidin-1-yl)aniline

• ChemBase ID: 12298
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: Nc1c(ccc(c1)S(=O)(=O)C)N1CCCCC1
• Canonical SMILES: Nc1cc(ccc1N1CCCCC1)S(=O)(=O)C
• InChI: InChI=1S/C12H18N2O2S/c1-17(15,16)10-5-6-12(11(13)9-10)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8,13H2,1H3
• InChIKey: ZFSSZKHDZLBLAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-2-(piperidin-1-yl)aniline
• IUPAC Traditional name: 5-methanesulfonyl-2-(piperidin-1-yl)aniline
• Synonyms: 5-(Methylsulfonyl)-2-piperidin-1-ylaniline; 1-[2-Amino-4-(methylsulphonyl)phenyl]piperidine; 5-(Methylsulphonyl)-2-(piperidin-1-yl)aniline

Database IDs

• CAS Number: 849035-90-1
• MDL Number: MFCD04037964
• PubChem SID: 160975605
• PubChem CID: 2761087

CALCULATED PROPERTIES

• Acid pKa: 19.75245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.94236827
• LogD (pH = 7.4): 0.94302994
• Log P: 0.9430384
• Molar Refractivity: 71.3326 cm^3
• Polarizability: 27.070889 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-129°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false