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

• ChemBase ID: 22126
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: Nc1c(ccc(c1)N1CCCCC1)S(=O)(=O)C
• Canonical SMILES: Nc1cc(ccc1S(=O)(=O)C)N1CCCCC1
• InChI: InChI=1S/C12H18N2O2S/c1-17(15,16)12-6-5-10(9-11(12)13)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8,13H2,1H3
• InChIKey: LAGRGULHKZNGEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-5-(piperidin-1-yl)aniline
• IUPAC Traditional name: 2-methanesulfonyl-5-(piperidin-1-yl)aniline
• Synonyms: 2-(Methylsulphonyl)-5-piperidin-1-ylaniline; 2-Methylsulfonyl-5-(piperidin-1-yl)aniline

Database IDs

• MDL Number: MFCD09027721
• PubChem SID: 160985433
• PubChem CID: 26597415

CALCULATED PROPERTIES

• Acid pKa: 17.808456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9409055
• LogD (pH = 7.4): 0.94301146
• Log P: 0.9430384
• Molar Refractivity: 71.3326 cm^3
• Polarizability: 27.072292 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-110°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false