quinoline-5-sulfonamide

• ChemBase ID: 268300
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: S(=O)(=O)(c1c2c(nccc2)ccc1)N
• Canonical SMILES: NS(=O)(=O)c1cccc2c1cccn2
• InChI: InChI=1S/C9H8N2O2S/c10-14(12,13)9-5-1-4-8-7(9)3-2-6-11-8/h1-6H,(H2,10,12,13)
• InChIKey: DWHIGANEUNBVPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-5-sulfonamide
• IUPAC Traditional name: quinoline-5-sulfonamide
• Synonyms: quinoline-5-sulfonamide

Database IDs

• MDL Number: MFCD02752662
• PubChem SID: 164324210
• PubChem CID: 21876443

CALCULATED PROPERTIES

• Acid pKa: 10.076466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73677075
• LogD (pH = 7.4): 0.7361198
• Log P: 0.73693126
• Molar Refractivity: 52.1372 cm^3
• Polarizability: 22.216715 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.865

Product Information

• Purity: 95%