4-(piperazine-1-sulfonyl)-2,1,3-benzothiadiazole

• ChemBase ID: 16700
• Molecular Formular: C10H12N4O2S2
• Molecular Mass: 284.35788
• Monoisotopic Mass: 284.04016764
• SMILES: c12c(S(=O)(=O)N3CCNCC3)cccc1nsn2
• Canonical SMILES: O=S(=O)(c1cccc2c1nsn2)N1CCNCC1
• InChI: InChI=1S/C10H12N4O2S2/c15-18(16,14-6-4-11-5-7-14)9-3-1-2-8-10(9)13-17-12-8/h1-3,11H,4-7H2
• InChIKey: DPNIKKVQBHVYMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazine-1-sulfonyl)-2,1,3-benzothiadiazole
• IUPAC Traditional name: 4-(piperazine-1-sulfonyl)-2,1,3-benzothiadiazole
• Synonyms: 4-(Piperazine-1-sulfonyl)-benzo[1,2,5]thiadiazole

Database IDs

• MDL Number: MFCD03289553
• PubChem SID: 160980007
• PubChem CID: 931485

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0273145
• LogD (pH = 7.4): 0.43573892
• Log P: 0.6343294
• Molar Refractivity: 69.2471 cm^3
• Polarizability: 28.28877 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false