3-methylquinoline-8-sulfonamide

• ChemBase ID: 256297
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: S(=O)(=O)(c1c2ncc(cc2ccc1)C)N
• Canonical SMILES: Cc1cnc2c(c1)cccc2S(=O)(=O)N
• InChI: InChI=1S/C10H10N2O2S/c1-7-5-8-3-2-4-9(15(11,13)14)10(8)12-6-7/h2-6H,1H3,(H2,11,13,14)
• InChIKey: PDWRLDLLPHKBOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylquinoline-8-sulfonamide
• IUPAC Traditional name: 3-methylquinoline-8-sulfonamide
• Synonyms: 3-methylquinoline-8-sulfonamide

Database IDs

• MDL Number: MFCD09728952
• PubChem SID: 164312207
• PubChem CID: 16782255

CALCULATED PROPERTIES

• Acid pKa: 9.600552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2503113
• LogD (pH = 7.4): 1.2479364
• Log P: 1.2503526
• Molar Refractivity: 57.1784 cm^3
• Polarizability: 23.981153 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 210°C
• Hydrophobicity(logP): 1.364

Product Information

• Purity: 95%