1,2,3,4-tetrahydroisoquinoline-2-sulfonamide

• ChemBase ID: 267195
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: S(=O)(=O)(N1Cc2c(CC1)cccc2)N
• Canonical SMILES: NS(=O)(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C9H12N2O2S/c10-14(12,13)11-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5-7H2,(H2,10,12,13)
• InChIKey: RERPSPPBSSELBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11205072
• PubChem SID: 164323105
• PubChem CID: 14787907

CALCULATED PROPERTIES

• Acid pKa: 11.218097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2204091
• LogD (pH = 7.4): 0.22035135
• Log P: 0.22040984
• Molar Refractivity: 54.5572 cm^3
• Polarizability: 21.966707 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.82

Product Information

• Purity: 95%