5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide

• ChemBase ID: 5273
• Molecular Formular: C8H6ClN3O2S2
• Molecular Mass: 275.73514
• Monoisotopic Mass: 274.95899613
• SMILES: O=S(=O)(N)c1sc(nn1)c1ccccc1Cl
• Canonical SMILES: Clc1ccccc1c1nnc(s1)S(=O)(=O)N
• InChI: InChI=1S/C8H6ClN3O2S2/c9-6-4-2-1-3-5(6)7-11-12-8(15-7)16(10,13)14/h1-4H,(H2,10,13,14)
• InChIKey: PZVGOWIIHCUHAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide
• IUPAC Traditional name: 5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide
• Synonyms: 5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide

Database IDs

• PubChem SID: 99444103; 160968702
• PubChem CID: 165323

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0719414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6572288
• LogD (pH = 7.4): 1.2664366
• Log P: 1.6673876
• Molar Refractivity: 72.9268 cm^3
• Polarizability: 24.869385 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.62
• LOG S: -3.23
• Solubility (Water): 1.61e-01 g/l

DETAILS

DrugBank - DB07632

Drug information: experimental