4-(piperazine-1-sulfonyl)-2λ4,1,3-benzothiadiazole

• ChemBase ID: 238756
• Molecular Formular: C10H12N4O2S2
• Molecular Mass: 284.35788
• Monoisotopic Mass: 284.04016764
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N1CCNCC1
• 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)-2λ^4,1,3-benzothiadiazole
• IUPAC Traditional name: 4-(piperazine-1-sulfonyl)-2λ^4,1,3-benzothiadiazole
• Synonyms: 7-(piperazin-1-ylsulfonyl)-2,1,3-benzothiadiazol

Database IDs

• MDL Number: MFCD06355956
• PubChem SID: 164294666
• PubChem CID: 931485

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14389715
• LogD (pH = 7.4): 1.3191563
• Log P: 1.5177468
• Molar Refractivity: 72.7815 cm^3
• Polarizability: 27.84477 Å^3
• Polar Surface Area: 74.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 183°C
• Hydrophobicity(logP): 1.519

Product Information

• Purity: 95%