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

• ChemBase ID: 118366
• Molecular Formular: C15H16N2O2S
• Molecular Mass: 288.36474
• Monoisotopic Mass: 288.09324876
• SMILES: S(=O)(=O)(N1c2cc(N)ccc2CCC1)c1ccccc1
• Canonical SMILES: Nc1ccc2c(c1)N(CCC2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H16N2O2S/c16-13-9-8-12-5-4-10-17(15(12)11-13)20(18,19)14-6-2-1-3-7-14/h1-3,6-9,11H,4-5,10,16H2
• InChIKey: ZVPDULXKESRILS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09261825
• PubChem SID: 162089770
• PubChem CID: 16642550

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3233595
• LogD (pH = 7.4): 2.3399034
• Log P: 2.3401184
• Molar Refractivity: 80.3979 cm^3
• Polarizability: 31.118307 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.019

Product Information

• Purity: 95+%