1-(2-methyl-5-nitrobenzenesulfonyl)piperazine

• ChemBase ID: 251134
• Molecular Formular: C11H15N3O4S
• Molecular Mass: 285.3195
• Monoisotopic Mass: 285.07832698
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1C)N1CCNCC1
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)N1CCNCC1)[N+](=O)[O-]
• InChI: InChI=1S/C11H15N3O4S/c1-9-2-3-10(14(15)16)8-11(9)19(17,18)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3
• InChIKey: ZUSNOKZPJHEYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-5-nitrobenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(2-methyl-5-nitrobenzenesulfonyl)piperazine
• Synonyms: 1-[(2-methyl-5-nitrophenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD05267639
• PubChem SID: 164307044
• PubChem CID: 3382947

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.71753865
• LogD (pH = 7.4): 0.7455152
• Log P: 0.9441059
• Molar Refractivity: 71.1306 cm^3
• Polarizability: 27.48761 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.511

Product Information

• Purity: 95%