N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-4-methylbenzene-1-sulfonamide

• ChemBase ID: 60515
• Molecular Formular: C10H12N4O2S2
• Molecular Mass: 284.35788
• Monoisotopic Mass: 284.04016764
• SMILES: S(=O)(=O)(NCc1sc(nn1)N)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCc1nnc(s1)N
• InChI: InChI=1S/C10H12N4O2S2/c1-7-2-4-8(5-3-7)18(15,16)12-6-9-13-14-10(11)17-9/h2-5,12H,6H2,1H3,(H2,11,14)
• InChIKey: YKGREWFELUYSRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-4-methylbenzenesulfonamide
• Synonyms: N-[(5-Amino-1,3,4-thiadiazol-2-yl)methyl]-4-methylbenzenesulfonamide

Database IDs

• MDL Number: MFCD00558791
• PubChem SID: 162026256
• PubChem CID: 683960

CALCULATED PROPERTIES

• Acid pKa: 10.381615
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7443763
• LogD (pH = 7.4): 0.74398255
• Log P: 0.74438375
• Molar Refractivity: 71.5983 cm^3
• Polarizability: 26.955748 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false