2-chloro-1-{4-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 252390
• Molecular Formular: C11H16ClN3O4S
• Molecular Mass: 321.78044
• Monoisotopic Mass: 321.05500469
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CCN(C(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C11H16ClN3O4S/c1-8-11(9(2)19-13-8)20(17,18)15-5-3-14(4-6-15)10(16)7-12/h3-7H2,1-2H3
• InChIKey: QJBAKDADTCEHIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{4-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-4-[(3,5-dimethylisoxazol-4-yl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD08691113
• PubChem SID: 164308300
• PubChem CID: 16227197

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.66653883
• LogD (pH = 7.4): -0.6665367
• Log P: -0.6665367
• Molar Refractivity: 74.267 cm^3
• Polarizability: 28.745893 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.27

Product Information

• Purity: 95%