2-methanesulfonyl-5-(3-methylpiperidin-1-yl)aniline

• ChemBase ID: 22131
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: c1(ccc(cc1N)N1CCCC(C1)C)S(=O)(=O)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(c(c1)N)S(=O)(=O)C
• InChI: InChI=1S/C13H20N2O2S/c1-10-4-3-7-15(9-10)11-5-6-13(12(14)8-11)18(2,16)17/h5-6,8,10H,3-4,7,9,14H2,1-2H3
• InChIKey: CEULTGNUOMOFLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-5-(3-methylpiperidin-1-yl)aniline
• IUPAC Traditional name: 2-methanesulfonyl-5-(3-methylpiperidin-1-yl)aniline
• Synonyms: 5-(3-Methylpiperidin-1-yl)-2-(methylsulphonyl)aniline; 5-(3-Methylpiperidin-1-yl)-2-methylsulfonylaniline

Database IDs

• MDL Number: MFCD09027724
• PubChem SID: 160985438
• PubChem CID: 44119769

CALCULATED PROPERTIES

• Acid pKa: 17.80794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.304773
• LogD (pH = 7.4): 1.3079703
• Log P: 1.3080112
• Molar Refractivity: 75.8042 cm^3
• Polarizability: 28.910414 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82°C

Safety Information

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