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

• ChemBase ID: 118382
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: S(=O)(=O)(N1c2c(cc(cc2)N)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCCc2c1ccc(c2)N
• InChI: InChI=1S/C16H18N2O3S/c1-21-14-5-7-15(8-6-14)22(19,20)18-10-2-3-12-11-13(17)4-9-16(12)18/h4-9,11H,2-3,10,17H2,1H3
• InChIKey: SSBMIPUSMREDTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybenzenesulfonyl)-1,2,3,4-tetrahydroquinolin-6-amine
• IUPAC Traditional name: 1-(4-methoxybenzenesulfonyl)-3,4-dihydro-2H-quinolin-6-amine
• Synonyms: 1-[(4-methoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroquinolin-6-amine

Database IDs

• MDL Number: MFCD11987120
• PubChem SID: 162102698
• PubChem CID: 44116894

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1670935
• LogD (pH = 7.4): 2.1822503
• Log P: 2.1824472
• Molar Refractivity: 86.8611 cm^3
• Polarizability: 33.64189 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.975

Product Information

• Purity: 95+%