N,4-dimethyl-N-(3-sulfanylquinoxalin-2-yl)benzene-1-sulfonamide

• ChemBase ID: 231111
• Molecular Formular: C16H15N3O2S2
• Molecular Mass: 345.4392
• Monoisotopic Mass: 345.06056874
• SMILES: S(=O)(=O)(N(c1nc2c(nc1S)cccc2)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N(c1nc2ccccc2nc1S)C
• InChI: InChI=1S/C16H15N3O2S2/c1-11-7-9-12(10-8-11)23(20,21)19(2)15-16(22)18-14-6-4-3-5-13(14)17-15/h3-10H,1-2H3,(H,18,22)
• InChIKey: BIGLADRFHLBLEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4-dimethyl-N-(3-sulfanylquinoxalin-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N,4-dimethyl-N-(3-sulfanylquinoxalin-2-yl)benzenesulfonamide
• Synonyms: N-(3-Mercapto-quinoxalin-2-yl)-4,N-dimethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03964574
• PubChem SID: 164287021
• PubChem CID: 2384301

CALCULATED PROPERTIES

• Acid pKa: 7.437805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.801167
• LogD (pH = 7.4): 3.538093
• Log P: 3.8059633
• Molar Refractivity: 92.8573 cm^3
• Polarizability: 37.579376 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.527

Product Information

• Purity: 95%