2-(ethanesulfonyl)-5-(1,2,3,4-tetrahydroquinolin-1-yl)aniline

• ChemBase ID: 49063
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: S(=O)(=O)(c1c(cc(N2c3c(CCC2)cccc3)cc1)N)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1N)N1CCCc2c1cccc2
• InChI: InChI=1S/C17H20N2O2S/c1-2-22(20,21)17-10-9-14(12-15(17)18)19-11-5-7-13-6-3-4-8-16(13)19/h3-4,6,8-10,12H,2,5,7,11,18H2,1H3
• InChIKey: FBFFSNXFHRJUPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)-5-(1,2,3,4-tetrahydroquinolin-1-yl)aniline
• IUPAC Traditional name: 5-(3,4-dihydro-2H-quinolin-1-yl)-2-(ethanesulfonyl)aniline
• Synonyms: 5-[3,4-Dihydro-1(2H)-quinolinyl]-2-(ethylsulfonyl)aniline

Database IDs

• MDL Number: MFCD13562286
• PubChem SID: 162053826
• PubChem CID: 53410188

CALCULATED PROPERTIES

• Acid pKa: 17.654423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.641645
• LogD (pH = 7.4): 2.641684
• Log P: 2.6416845
• Molar Refractivity: 90.7211 cm^3
• Polarizability: 34.73437 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