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

• ChemBase ID: 49032
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: S(=O)(=O)(c1c(cc(N2Cc3c(CC2)cccc3)cc1)N)C
• Canonical SMILES: Nc1cc(ccc1S(=O)(=O)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H18N2O2S/c1-21(19,20)16-7-6-14(10-15(16)17)18-9-8-12-4-2-3-5-13(12)11-18/h2-7,10H,8-9,11,17H2,1H3
• InChIKey: XXNNNQPJHAMRSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562255
• PubChem SID: 162053795
• PubChem CID: 53410191

CALCULATED PROPERTIES

• Acid pKa: 17.798506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.856956
• LogD (pH = 7.4): 1.8570329
• Log P: 1.8570338
• Molar Refractivity: 87.1128 cm^3
• Polarizability: 32.89275 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false