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

• ChemBase ID: 3144
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: c1cc(cc2c1CCNC2)S(=O)(=O)N
• Canonical SMILES: NS(=O)(=O)c1ccc2c(c1)CNCC2
• InChI: InChI=1S/C9H12N2O2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2,(H2,10,12,13)
• InChIKey: UGLLZXSYRBMNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• Synonyms: 1,2,3,4-Tetrahydro-Isoquinoline-7-Sulfonic Acid Amide

Database IDs

• PubChem SID: 46504873; 160966588
• PubChem CID: 5226

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.367832
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.706423
• LogD (pH = 7.4): -1.0773777
• Log P: 0.004237117
• Molar Refractivity: 54.7735 cm^3
• Polarizability: 21.854128 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.15
• LOG S: -2.01
• Solubility (Water): 2.08e+00 g/l

DETAILS

DrugBank - DB03468

Drug information: experimental