1-(4-chloro-3-nitrobenzenesulfonyl)-4-methylpiperazine

• ChemBase ID: 234013
• Molecular Formular: C11H14ClN3O4S
• Molecular Mass: 319.76456
• Monoisotopic Mass: 319.03935462
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1cc([N+](=O)[O-])c(cc1)Cl
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C11H14ClN3O4S/c1-13-4-6-14(7-5-13)20(18,19)9-2-3-10(12)11(8-9)15(16)17/h2-3,8H,4-7H2,1H3
• InChIKey: QVLBUTWRIIGYFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-nitrobenzenesulfonyl)-4-methylpiperazine
• IUPAC Traditional name: 1-(4-chloro-3-nitrobenzenesulfonyl)-4-methylpiperazine
• Synonyms: 1-[(4-chloro-3-nitrophenyl)sulfonyl]-4-methylpiperazine

Database IDs

• MDL Number: MFCD01080234
• PubChem SID: 164289923
• PubChem CID: 2842419

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.88550484
• LogD (pH = 7.4): 1.4048071
• Log P: 1.4177772
• Molar Refractivity: 76.1889 cm^3
• Polarizability: 29.541399 Å^3
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276 - 278°C
• Hydrophobicity(logP): 2.1

Product Information

• Purity: 95%