4-methanesulfonyl-3-(3-methylpiperidin-1-yl)aniline

• ChemBase ID: 22506
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: Nc1cc(c(cc1)S(=O)(=O)C)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1cc(N)ccc1S(=O)(=O)C
• InChI: InChI=1S/C13H20N2O2S/c1-10-4-3-7-15(9-10)12-8-11(14)5-6-13(12)18(2,16)17/h5-6,8,10H,3-4,7,9,14H2,1-2H3
• InChIKey: CFXUFCWEYPFZRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-3-(3-methylpiperidin-1-yl)aniline
• IUPAC Traditional name: 4-methanesulfonyl-3-(3-methylpiperidin-1-yl)aniline
• Synonyms: 3-(3-Methylpiperidin-1-yl)-4-methylsulfonylaniline; 1-[5-Amino-2-(methylsulphonyl)phenyl]-3-methylpiperidine; 3-(3-Methylpiperidin-1-yl)-4-(methylsulphonyl)aniline

Database IDs

• MDL Number: MFCD09743723
• PubChem SID: 160985813
• PubChem CID: 44119095

CALCULATED PROPERTIES

• Acid pKa: 19.749107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3076035
• LogD (pH = 7.4): 1.308006
• Log P: 1.3080112
• Molar Refractivity: 75.8042 cm^3
• Polarizability: 28.910463 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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