6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-sulfonamide

• ChemBase ID: 267402
• Molecular Formular: C11H16N2O4S
• Molecular Mass: 272.32074
• Monoisotopic Mass: 272.083078
• SMILES: S(=O)(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)S(=O)(=O)N
• InChI: InChI=1S/C11H16N2O4S/c1-16-10-5-8-3-4-13(18(12,14)15)7-9(8)6-11(10)17-2/h5-6H,3-4,7H2,1-2H3,(H2,12,14,15)
• InChIKey: YDCHIXAESCPAOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-sulfonamide
• IUPAC Traditional name: 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide
• Synonyms: 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-sulfonamide

Database IDs

• MDL Number: MFCD11205212
• PubChem SID: 164323312
• PubChem CID: 43132043

CALCULATED PROPERTIES

• Acid pKa: 11.197673
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.094933465
• LogD (pH = 7.4): -0.094994
• Log P: -0.09493269
• Molar Refractivity: 67.4836 cm^3
• Polarizability: 27.052011 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.478

Product Information

• Purity: 95%