N-(quinolin-8-yl)methanesulfonamide

• ChemBase ID: 6064
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: O=S(=O)(C)Nc1cccc2c1nccc2
• Canonical SMILES: CS(=O)(=O)Nc1cccc2c1nccc2
• InChI: InChI=1S/C10H10N2O2S/c1-15(13,14)12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7,12H,1H3
• InChIKey: XYEPUTZVZYUENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(quinolin-8-yl)methanesulfonamide
• IUPAC Traditional name: N-(quinolin-8-yl)methanesulfonamide
• Synonyms: N-(QUINOLIN-8-YL)METHANESULFONAMIDE

Database IDs

• PubChem SID: 160969489; 99444922
• PubChem CID: 151506

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2450557
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4884485
• LogD (pH = 7.4): 0.18210673
• Log P: 0.50403965
• Molar Refractivity: 56.6625 cm^3
• Polarizability: 24.08375 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.15
• LOG S: -2.67
• Solubility (Water): 4.75e-01 g/l

DETAILS

DrugBank - DB08451

Drug information: experimental