2-{[4-(2-chloroacetyl)piperazin-1-yl]sulfonyl}benzonitrile

• ChemBase ID: 251485
• Molecular Formular: C13H14ClN3O3S
• Molecular Mass: 327.78656
• Monoisotopic Mass: 327.04444
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCl)CC1)c1c(C#N)cccc1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)c1ccccc1C#N
• InChI: InChI=1S/C13H14ClN3O3S/c14-9-13(18)16-5-7-17(8-6-16)21(19,20)12-4-2-1-3-11(12)10-15/h1-4H,5-9H2
• InChIKey: HKTJYSFJMYFISF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2-chloroacetyl)piperazin-1-yl]sulfonyl}benzonitrile
• IUPAC Traditional name: 2-[4-(2-chloroacetyl)piperazin-1-ylsulfonyl]benzonitrile
• Synonyms: 2-{[4-(chloroacetyl)piperazin-1-yl]sulfonyl}benzonitrile

Database IDs

• MDL Number: MFCD07850262
• PubChem SID: 164307395
• PubChem CID: 9115298

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.49408263
• LogD (pH = 7.4): 0.49408263
• Log P: 0.49408263
• Molar Refractivity: 78.8054 cm^3
• Polarizability: 30.912367 Å^3
• Polar Surface Area: 81.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 0.91

Product Information

• Purity: 95%