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

• ChemBase ID: 49034
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: S(=O)(=O)(c1c(cc(N2c3c(CCC2)cccc3)cc1)N)C
• Canonical SMILES: Nc1cc(ccc1S(=O)(=O)C)N1CCCc2c1cccc2
• InChI: InChI=1S/C16H18N2O2S/c1-21(19,20)16-9-8-13(11-14(16)17)18-10-4-6-12-5-2-3-7-15(12)18/h2-3,5,7-9,11H,4,6,10,17H2,1H3
• InChIKey: GQXFWSYHGCQIQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562257
• PubChem SID: 162053797
• PubChem CID: 53410189

CALCULATED PROPERTIES

• Acid pKa: 17.675562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1326487
• LogD (pH = 7.4): 2.1326869
• Log P: 2.1326873
• Molar Refractivity: 86.0555 cm^3
• Polarizability: 32.89305 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