1-(benzenesulfonyl)-1,2,3,4-tetrahydroquinolin-6-amine

• ChemBase ID: 118370
• Molecular Formular: C15H16N2O2S
• Molecular Mass: 288.36474
• Monoisotopic Mass: 288.09324876
• SMILES: S(=O)(=O)(N1c2c(cc(cc2)N)CCC1)c1ccccc1
• Canonical SMILES: Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H16N2O2S/c16-13-8-9-15-12(11-13)5-4-10-17(15)20(18,19)14-6-2-1-3-7-14/h1-3,6-9,11H,4-5,10,16H2
• InChIKey: VBBAKWQDJAOWLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-1,2,3,4-tetrahydroquinolin-6-amine
• IUPAC Traditional name: 1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-amine
• Synonyms: 1-(phenylsulfonyl)-1,2,3,4-tetrahydroquinolin-6-amine

Database IDs

• MDL Number: MFCD09261811
• PubChem SID: 162102538
• PubChem CID: 16642536

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3231804
• LogD (pH = 7.4): 2.339901
• Log P: 2.3401184
• Molar Refractivity: 80.3979 cm^3
• Polarizability: 31.11699 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+%