N-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethane-1-sulfonamide hydrochloride

• ChemBase ID: 238918
• Molecular Formular: C11H17ClN2O2S
• Molecular Mass: 276.78288
• Monoisotopic Mass: 276.06992647
• SMILES: S(=O)(=O)(Nc1c2c(CNCC2)ccc1)CC.Cl
• Canonical SMILES: CCS(=O)(=O)Nc1cccc2c1CCNC2.Cl
• InChI: InChI=1S/C11H16N2O2S.ClH/c1-2-16(14,15)13-11-5-3-4-9-8-12-7-6-10(9)11;/h3-5,12-13H,2,6-8H2,1H3;1H
• InChIKey: HQDFKDBJGJLLSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethane-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanesulfonamide hydrochloride
• Synonyms: N-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethane-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD22378659
• PubChem SID: 164294828
• PubChem CID: 71756270

CALCULATED PROPERTIES

• Acid pKa: 10.291798
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.591452
• LogD (pH = 7.4): -1.132536
• Log P: 0.21987924
• Molar Refractivity: 64.1712 cm^3
• Polarizability: 25.55922 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.933

Product Information

• Purity: 95%