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

• ChemBase ID: 57901
• Molecular Formular: C10H11N5O4S2
• Molecular Mass: 329.35544
• Monoisotopic Mass: 329.02524586
• SMILES: S(=O)(=O)(c1ccc([N+](=O)[O-])cc1)NCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCNS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H11N5O4S2/c11-10-14-13-9(20-10)5-6-12-21(18,19)8-3-1-7(2-4-8)15(16)17/h1-4,12H,5-6H2,(H2,11,14)
• InChIKey: AYFDUKOFPYEGIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-nitrobenzenesulfonamide
• Synonyms: N-[2-(5-Amino-1,3,4-thiadiazol-2-yl)ethyl]-4-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD13248745
• PubChem SID: 162062664
• PubChem CID: 46786000

CALCULATED PROPERTIES

• Acid pKa: 9.587154
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.407924
• LogD (pH = 7.4): 0.40546763
• Log P: 0.40795928
• Molar Refractivity: 78.5812 cm^3
• Polarizability: 29.06147 Å^3
• Polar Surface Area: 143.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false