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

• ChemBase ID: 49041
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: S(=O)(=O)(c1c(cc(N2CCCCC2)cc1)N)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1N)N1CCCCC1
• InChI: InChI=1S/C13H20N2O2S/c1-2-18(16,17)13-7-6-11(10-12(13)14)15-8-4-3-5-9-15/h6-7,10H,2-5,8-9,14H2,1H3
• InChIKey: SCJBWJLQBZUEST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562264
• PubChem SID: 162053804
• PubChem CID: 53408796

CALCULATED PROPERTIES

• Acid pKa: 17.787182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4499589
• LogD (pH = 7.4): 1.4520093
• Log P: 1.4520355
• Molar Refractivity: 75.9982 cm^3
• Polarizability: 28.910295 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