4-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)aniline

• ChemBase ID: 26788
• Molecular Formular: C15H16N2O2S
• Molecular Mass: 288.36474
• Monoisotopic Mass: 288.09324876
• SMILES: S(=O)(=O)(N1Cc2c(CC1)cccc2)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C15H16N2O2S/c16-14-5-7-15(8-6-14)20(18,19)17-10-9-12-3-1-2-4-13(12)11-17/h1-8H,9-11,16H2
• InChIKey: PBWWVSWTXKQMEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)aniline
• IUPAC Traditional name: 4-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)aniline
• Synonyms: 4-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)aniline

Database IDs

• MDL Number: MFCD06761407
• PubChem SID: 160990095
• PubChem CID: 225510

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9617732
• LogD (pH = 7.4): 1.9620607
• Log P: 1.9620644
• Molar Refractivity: 80.6319 cm^3
• Polarizability: 31.121765 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false