N-methyl-2-{[2-(methylsulfamoyl)phenyl]disulfanyl}benzene-1-sulfonamide

• ChemBase ID: 83317
• Molecular Formular: C14H16N2O4S4
• Molecular Mass: 404.54784
• Monoisotopic Mass: 403.999291
• SMILES: S(=O)(=O)(c1c(cccc1)SSc1c(cccc1)S(=O)(=O)NC)NC
• Canonical SMILES: CNS(=O)(=O)c1ccccc1SSc1ccccc1S(=O)(=O)NC
• InChI: InChI=1S/C14H16N2O4S4/c1-15-23(17,18)13-9-5-3-7-11(13)21-22-12-8-4-6-10-14(12)24(19,20)16-2/h3-10,15-16H,1-2H3
• InChIKey: ZUGOZVUVFJKPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{[2-(methylsulfamoyl)phenyl]disulfanyl}benzene-1-sulfonamide
• IUPAC Traditional name: N-methyl-2-{[2-(methylsulfamoyl)phenyl]disulfanyl}benzenesulfonamide
• Synonyms: N1-methyl-2-({2-[(methylamino)sulphonyl]phenyl}dithio)benzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00099098
• PubChem SID: 162070436
• PubChem CID: 2780070

CALCULATED PROPERTIES

• Acid pKa: 9.343369
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2331035
• LogD (pH = 7.4): 2.2287889
• Log P: 2.2331586
• Molar Refractivity: 96.5694 cm^3
• Polarizability: 40.325264 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true