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

• ChemBase ID: 118423
• Molecular Formular: C15H16N2O2S
• Molecular Mass: 288.36474
• Monoisotopic Mass: 288.09324876
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(c2)N)c1ccccc1
• Canonical SMILES: Nc1ccc2c(c1)CN(CC2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H16N2O2S/c16-14-7-6-12-8-9-17(11-13(12)10-14)20(18,19)15-4-2-1-3-5-15/h1-7,10H,8-9,11,16H2
• InChIKey: PUWZOPFCGHRCES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-amine
• IUPAC Traditional name: 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-amine
• Synonyms: 2-(phenylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-amine

Database IDs

• MDL Number: MFCD10016715
• PubChem SID: 162090167
• PubChem CID: 28707254

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9510657
• LogD (pH = 7.4): 1.9619242
• Log P: 1.9620644
• Molar Refractivity: 80.6319 cm^3
• Polarizability: 31.122223 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.711

Product Information

• Purity: 95+%