2-(ethanesulfonyl)-5-(2-methylpiperidin-1-yl)aniline

• ChemBase ID: 49047
• Molecular Formular: C14H22N2O2S
• Molecular Mass: 282.40168
• Monoisotopic Mass: 282.14019895
• SMILES: S(=O)(=O)(c1c(cc(N2C(C)CCCC2)cc1)N)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1N)N1CCCCC1C
• InChI: InChI=1S/C14H22N2O2S/c1-3-19(17,18)14-8-7-12(10-13(14)15)16-9-5-4-6-11(16)2/h7-8,10-11H,3-6,9,15H2,1-2H3
• InChIKey: NAUUANZUTDWPBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)-5-(2-methylpiperidin-1-yl)aniline
• IUPAC Traditional name: 2-(ethanesulfonyl)-5-(2-methylpiperidin-1-yl)aniline
• Synonyms: 2-(Ethylsulfonyl)-5-(2-methyl-1-piperidinyl)-aniline

Database IDs

• MDL Number: MFCD13562270
• PubChem SID: 162053810
• PubChem CID: 53408798

CALCULATED PROPERTIES

• Acid pKa: 17.78105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8665335
• LogD (pH = 7.4): 1.8685844
• Log P: 1.8686106
• Molar Refractivity: 80.417 cm^3
• Polarizability: 30.749231 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false