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

• ChemBase ID: 57897
• Molecular Formular: C10H11ClN4O2S2
• Molecular Mass: 318.80294
• Monoisotopic Mass: 318.00119529
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCc1sc(nn1)N
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C10H11ClN4O2S2/c11-7-1-3-8(4-2-7)19(16,17)13-6-5-9-14-15-10(12)18-9/h1-4,13H,5-6H2,(H2,12,15)
• InChIKey: LRVWCMOEKGICPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13248741
• PubChem SID: 162062660
• PubChem CID: 45032336

CALCULATED PROPERTIES

• Acid pKa: 9.630952
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0719875
• LogD (pH = 7.4): 1.0697664
• Log P: 1.0720198
• Molar Refractivity: 76.0613 cm^3
• Polarizability: 28.9798 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false