N-(5-amino-1,3,4-thiadiazol-2-yl)benzenesulfonamide

• ChemBase ID: 259585
• Molecular Formular: C8H8N4O2S2
• Molecular Mass: 256.30472
• Monoisotopic Mass: 256.00886752
• SMILES: S(=O)(=O)(Nc1sc(nn1)N)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C8H8N4O2S2/c9-7-10-11-8(15-7)12-16(13,14)6-4-2-1-3-5-6/h1-5H,(H2,9,10)(H,11,12)
• InChIKey: KHVQWBZRCVLKSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-1,3,4-thiadiazol-2-yl)benzenesulfonamide
• IUPAC Traditional name: N-(5-amino-1,3,4-thiadiazol-2-yl)benzenesulfonamide
• Synonyms: N-(5-amino-1,3,4-thiadiazol-2-yl)benzenesulfonamide

Database IDs

• MDL Number: MFCD11858099
• PubChem SID: 164315495
• PubChem CID: 15131168

CALCULATED PROPERTIES

• Acid pKa: 6.6441755
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.74897313
• LogD (pH = 7.4): 0.1669699
• Log P: 0.77553123
• Molar Refractivity: 61.8684 cm^3
• Polarizability: 23.383121 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.794

Product Information

• Purity: 95%