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

• ChemBase ID: 262035
• Molecular Formular: C10H15ClN2O2S
• Molecular Mass: 262.7563
• Monoisotopic Mass: 262.05427641
• SMILES: S(=O)(=O)(Nc1c2c(CNCC2)ccc1)C.Cl
• Canonical SMILES: CS(=O)(=O)Nc1cccc2c1CCNC2.Cl
• InChI: InChI=1S/C10H14N2O2S.ClH/c1-15(13,14)12-10-4-2-3-8-7-11-6-5-9(8)10;/h2-4,11-12H,5-7H2,1H3;1H
• InChIKey: VIXRVBRUSDQWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08689630
• PubChem SID: 164317945
• PubChem CID: 22218092

CALCULATED PROPERTIES

• Acid pKa: 10.065783
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0987372
• LogD (pH = 7.4): -1.6384062
• Log P: -0.41769052
• Molar Refractivity: 59.2988 cm^3
• Polarizability: 23.721863 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.404

Product Information

• Purity: 95%