1-methyl-1,2,3,4-tetrahydroquinoline-7-sulfonamide

• ChemBase ID: 286621
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: S(=O)(=O)(c1cc2N(CCCc2cc1)C)N
• Canonical SMILES: CN1CCCc2c1cc(cc2)S(=O)(=O)N
• InChI: InChI=1S/C10H14N2O2S/c1-12-6-2-3-8-4-5-9(7-10(8)12)15(11,13)14/h4-5,7H,2-3,6H2,1H3,(H2,11,13,14)
• InChIKey: OUJFDUTZTPBMDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,2,3,4-tetrahydroquinoline-7-sulfonamide
• IUPAC Traditional name: 1-methyl-3,4-dihydro-2H-quinoline-7-sulfonamide
• Synonyms: 1-methyl-1,2,3,4-tetrahydroquinoline-7-sulfonamide

Database IDs

• MDL Number: MFCD22196697
• PubChem SID: 180672152
• PubChem CID: 72107716

CALCULATED PROPERTIES

• Acid pKa: 10.486111
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1715424
• LogD (pH = 7.4): 1.1714593
• Log P: 1.1717776
• Molar Refractivity: 60.5551 cm^3
• Polarizability: 23.3178 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.347

Product Information

• Purity: 95%