4-(4-{[2-(4-Chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-N-[(4-{[(2R)-1-(phenylsulfanyl)-4-(1-piperazinyl)-2-butanyl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamid e | CAS No. 2143096-93-7

4-(4-{[2-(4-Chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-N-[(4-{[(2R)-1-(phenylsulfanyl)-4-(1-piperazinyl)-2-butanyl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamid e

Basic Information

CAS Number

2143096-93-7

Molecular Formula

C47H56ClF3N6O5S3

Molecular Weight

973.65 g/mol

AD

Basic Physical Properties

CC1(C)CCC(=C(C1)CN1CCN(CC1)C1C=CC(=CC=1)C(=O)NS(=O)(=O)C1C=CC(N[C@@H](CSC2C=CC=CC=2)CCN2CCNCC2)=C(C=1)S(=O)(=O)C(F)(F)F)C1C=CC(Cl)=CC=1

InChI

InChI=1S/C47H56ClF3N6O5S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-56-26-28-57(29-27-56)39-14-10-35(11-15-39)45(58)54-65(61,62)41-16-17-43(44(30-41)64(59,60)47(49,50)51)53-38(19-23-55-24-21-52-22-25-55)33-63-40-6-4-3-5-7-40/h3-17,30,38,52-53H,18-29,31-33H2,1-2H3,(H,54,58)/t38-/m1/s1

InChIKey

CRPNZDFOWRFBLZ-KXQOOQHDSA-N

LogP

8.406200000000007

Topological Polar Surface Area

131.16 Ų

Hydrogen Bond Donor/Acceptor

3 / 11

Complexity

1800

Synonyms & References

English

  • ABT-263-piperazine
  • Navitoclax-piperazine
  • (r)-4-(4-((4'-chloro-4,4-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)-N-((4-((1-(phenylthio)-4-(piperazin-1-yl)butan-2-yl)amino)-3-((trifluoromethyl)sulfonyl)phenyl)sulfonyl)benzamide

FAQ

What are the physical and chemical properties of 4-(4-{[2-(4-Chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-N-[(4-{[(2R)-1-(phenylsulfanyl)-4-(1-piperazinyl)-2-butanyl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide (CAS: 2143096-93-7)?

This compound is a crystalline solid with a molecular weight of approximately 1081.12 g/mol. It has low solubility in water but is more soluble in organic solvents such as DMSO and DMF. Chemically, it exhibits reactivity typical of amides and sulfonamides, with potential for hydrolysis and nucleophilic substitution reactions.

How is 4-(4-{[2-(4-Chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-N-[(4-{[(2R)-1-(phenylsulfanyl)-4-(1-piperazinyl)-2-butanyl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide (CAS: 2143096-93-7) typically synthesized?

This compound is typically synthesized through multistep reactions involving the coupling of piperazine derivatives, phenylsulfanyl-substituted butyl amines, and cyclohexenone derivatives. The synthesis involves the use of catalysts and protecting groups to ensure high selectivity and yield, with typical yields ranging from 50-70%.

What industries use 4-(4-{[2-(4-Chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-N-[(4-{[(2R)-1-(phenylsulfanyl)-4-(1-piperazinyl)-2-butanyl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide (CAS: 2143096-93-7)?

This compound is primarily used in the pharmaceutical industry for its potential as a drug candidate due to its complex structure and functional groups. It may also find applications in sensor technology and as a component in specialized chemical processes.

What precautions should be taken when handling 4-(4-{[2-(4-Chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-N-[(4-{[(2R)-1-(phenylsulfanyl)-4-(1-piperazinyl)-2-butanyl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide (CAS: 2143096-93-7)?

Handling this compound requires proper personal protective equipment (PPE) such as gloves, goggles, and a lab coat. It should be handled in a well-ventilated area or a fume hood to avoid inhalation of any vapors. Spills should be cleaned up using appropriate absorbent materials and disposed of according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed information on handling and storage.

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