methyl N-{4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}carbamate

• ChemBase ID: 54749
• Molecular Formular: C12H14N4O4S2
• Molecular Mass: 342.39396
• Monoisotopic Mass: 342.04564695
• SMILES: S(=O)(=O)(Nc1sc(nn1)CC)c1ccc(NC(=O)OC)cc1
• Canonical SMILES: COC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)CC
• InChI: InChI=1S/C12H14N4O4S2/c1-3-10-14-15-11(21-10)16-22(18,19)9-6-4-8(5-7-9)13-12(17)20-2/h4-7H,3H2,1-2H3,(H,13,17)(H,15,16)
• InChIKey: HMNDTWGMDYIPIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}carbamate
• IUPAC Traditional name: methyl N-{4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}carbamate
• Synonyms: Methyl (4-{[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-sulfonyl}phenyl)carbamate

Database IDs

• MDL Number: MFCD00475787
• PubChem SID: 162059512
• PubChem CID: 657909

CALCULATED PROPERTIES

• Molar Refractivity: 83.2489 cm^3
• Polarizability: 31.47855 Å^3
• Polar Surface Area: 110.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 6.586177
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5706196
• LogD (pH = 7.4): 0.96620816
• Log P: 1.6008092

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false