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

• ChemBase ID: 265124
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: S(=O)(=O)(Nc1c2c(CNCC2)ccc1)C
• Canonical SMILES: CS(=O)(=O)Nc1cccc2c1CCNC2
• InChI: InChI=1S/C10H14N2O2S/c1-15(13,14)12-10-4-2-3-8-7-11-6-5-9(8)10/h2-4,11-12H,5-7H2,1H3
• InChIKey: QBXFQTLJZAJJQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01861880
• PubChem SID: 164321034
• PubChem CID: 22218091

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%