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

• ChemBase ID: 49057
• Molecular Formular: C15H24N2O2S
• Molecular Mass: 296.42826
• Monoisotopic Mass: 296.15584902
• SMILES: S(=O)(=O)(c1c(cc(N2C(CC)CCCC2)cc1)N)CC
• Canonical SMILES: CCC1CCCCN1c1ccc(c(c1)N)S(=O)(=O)CC
• InChI: InChI=1S/C15H24N2O2S/c1-3-12-7-5-6-10-17(12)13-8-9-15(14(16)11-13)20(18,19)4-2/h8-9,11-12H,3-7,10,16H2,1-2H3
• InChIKey: GDQJJFXJUZSVFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)-5-(2-ethylpiperidin-1-yl)aniline
• IUPAC Traditional name: 2-(ethanesulfonyl)-5-(2-ethylpiperidin-1-yl)aniline
• Synonyms: 5-(2-Ethyl-1-piperidinyl)-2-(ethylsulfonyl)-phenylamine

Database IDs

• MDL Number: MFCD13562280
• PubChem SID: 162053820
• PubChem CID: 53410172

CALCULATED PROPERTIES

• Acid pKa: 17.780533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3879783
• LogD (pH = 7.4): 2.391093
• Log P: 2.391133
• Molar Refractivity: 84.941 cm^3
• Polarizability: 32.58909 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false