4-amino-N-(1,3,4-thiadiazol-2-yl)benzene-1-sulfonamide

• ChemBase ID: 244465
• Molecular Formular: C8H8N4O2S2
• Molecular Mass: 256.30472
• Monoisotopic Mass: 256.00886752
• SMILES: S(=O)(=O)(Nc1scnn1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1scnn1
• InChI: InChI=1S/C8H8N4O2S2/c9-6-1-3-7(4-2-6)16(13,14)12-8-11-10-5-15-8/h1-5H,9H2,(H,11,12)
• InChIKey: ATEAASNFYTUARU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00592980
• PubChem SID: 164300375
• PubChem CID: 234762

CALCULATED PROPERTIES

• Log P: 0.091281235
• Molar Refractivity: 62.3951 cm^3
• Polarizability: 23.390255 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 6.645161
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.06467701
• LogD (pH = 7.4): -0.51683086

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): -0.081

Product Information

• Purity: 95%