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

• ChemBase ID: 49061
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: S(=O)(=O)(c1c(cc(N2Cc3c(CC2)cccc3)cc1)N)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1N)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H20N2O2S/c1-2-22(20,21)17-8-7-15(11-16(17)18)19-10-9-13-5-3-4-6-14(13)12-19/h3-8,11H,2,9-10,12,18H2,1H3
• InChIKey: DHNXUIBDBLXWOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562284
• PubChem SID: 162053824
• PubChem CID: 53410190

CALCULATED PROPERTIES

• Acid pKa: 17.77724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3659527
• LogD (pH = 7.4): 2.36603
• Log P: 2.3660312
• Molar Refractivity: 91.7784 cm^3
• Polarizability: 34.73407 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