1-(4-nitrobenzenesulfonyl)piperazine

• ChemBase ID: 26782
• Molecular Formular: C10H13N3O4S
• Molecular Mass: 271.29292
• Monoisotopic Mass: 271.06267691
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: O=S(=O)(c1ccc(cc1)[N+](=O)[O-])N1CCNCC1
• InChI: InChI=1S/C10H13N3O4S/c14-13(15)9-1-3-10(4-2-9)18(16,17)12-7-5-11-6-8-12/h1-4,11H,5-8H2
• InChIKey: LIZLJILNEOVKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrobenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(4-nitrobenzenesulfonyl)piperazine
• Synonyms: 1-[(4-Nitrophenyl)sulfonyl]piperazine

Database IDs

• CAS Number: 403825-44-5
• MDL Number: MFCD04059504
• PubChem SID: 160990089
• PubChem CID: 2410357

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2309601
• LogD (pH = 7.4): 0.23209378
• Log P: 0.43068454
• Molar Refractivity: 65.0852 cm^3
• Polarizability: 25.734684 Å^3
• Polar Surface Area: 92.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false