2-chloro-1-[4-(4-nitrobenzenesulfonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 251570
• Molecular Formular: C12H14ClN3O5S
• Molecular Mass: 347.77466
• Monoisotopic Mass: 347.03426924
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCl)CC1)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H14ClN3O5S/c13-9-12(17)14-5-7-15(8-6-14)22(20,21)11-3-1-10(2-4-11)16(18)19/h1-4H,5-9H2
• InChIKey: WQPKUXPYTMDDQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(4-nitrobenzenesulfonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(4-nitrobenzenesulfonyl)piperazin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-4-[(4-nitrophenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD11099379
• PubChem SID: 164307480
• PubChem CID: 39869325

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.5779706
• Log P: 0.5779706
• Molar Refractivity: 80.4085 cm^3
• Polarizability: 31.07466 Å^3
• Polar Surface Area: 103.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5779706

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 1.22

Product Information

• Purity: 95%