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

• ChemBase ID: 251574
• Molecular Formular: C14H19ClN2O4S
• Molecular Mass: 346.82966
• Monoisotopic Mass: 346.07540578
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCl)CC1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)CCl
• InChI: InChI=1S/C14H19ClN2O4S/c1-2-21-12-3-5-13(6-4-12)22(19,20)17-9-7-16(8-10-17)14(18)11-15/h3-6H,2,7-11H2,1H3
• InChIKey: PENDNONREBJGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444129
• PubChem SID: 164307484
• PubChem CID: 16226904

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.83712316
• LogD (pH = 7.4): 0.83712316
• Log P: 0.83712316
• Molar Refractivity: 84.2956 cm^3
• Polarizability: 33.425663 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.175

Product Information

• Purity: 95%