5-benzenesulfonamido-1,3,4-thiadiazole-2-sulfonamide

• ChemBase ID: 4703
• Molecular Formular: C8H8N4O4S3
• Molecular Mass: 320.36852
• Monoisotopic Mass: 319.97076776
• SMILES: c1ccccc1S(=O)(=O)Nc1sc(nn1)S(=O)(=O)N
• Canonical SMILES: O=S(=O)(c1ccccc1)Nc1nnc(s1)S(=O)(=O)N
• InChI: InChI=1S/C8H8N4O4S3/c9-18(13,14)8-11-10-7(17-8)12-19(15,16)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H2,9,13,14)
• InChIKey: PWDGTQXZLNDOKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzenesulfonamido-1,3,4-thiadiazole-2-sulfonamide
• IUPAC Traditional name: 5-benzenesulfonamido-1,3,4-thiadiazole-2-sulfonamide
• Synonyms: 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide

Database IDs

• PubChem SID: 99443521; 160968135
• PubChem CID: 18794

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.2680144
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.15238097
• LogD (pH = 7.4): -1.1324797
• Log P: 0.21048796
• Molar Refractivity: 69.3259 cm^3
• Polarizability: 27.725567 Å^3
• Polar Surface Area: 132.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.26
• LOG S: -2.86
• Solubility (Water): 4.38e-01 g/l

DETAILS

DrugBank - DB07050

Drug information: experimental