2-(4-methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-amine

• ChemBase ID: 118422
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(c2)N)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCc2c(C1)cc(cc2)N
• InChI: InChI=1S/C16H18N2O2S/c1-12-2-6-16(7-3-12)21(19,20)18-9-8-13-4-5-15(17)10-14(13)11-18/h2-7,10H,8-9,11,17H2,1H3
• InChIKey: NFHQLSIRHVVGPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-amine
• IUPAC Traditional name: 2-(4-methylbenzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-amine
• Synonyms: 2-[(4-methylphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-7-amine

Database IDs

• MDL Number: MFCD10016716
• PubChem SID: 162098667
• PubChem CID: 28707255

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4642956
• LogD (pH = 7.4): 2.475343
• Log P: 2.4754858
• Molar Refractivity: 85.6731 cm^3
• Polarizability: 32.88636 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.009

Product Information

• Purity: 95+%