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

• ChemBase ID: 267778
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: S(=O)(=O)(N1Cc2c(CC1)cccc2)NC
• Canonical SMILES: CNS(=O)(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C10H14N2O2S/c1-11-15(13,14)12-7-6-9-4-2-3-5-10(9)8-12/h2-5,11H,6-8H2,1H3
• InChIKey: LMZBCSFAHHVGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11647494
• PubChem SID: 164323688
• PubChem CID: 43244950

CALCULATED PROPERTIES

• Acid pKa: 11.387661
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44408315
• LogD (pH = 7.4): 0.44404632
• Log P: 0.4440859
• Molar Refractivity: 59.4539 cm^3
• Polarizability: 23.803175 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 2.696

Product Information

• Purity: 95%