[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C24H25F3N2O5S — CID 71954477

IUPAC[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C=Cc3ccc(C(F)(F)F)cc3)CC2)c(C)c1
InChIInChI=1S/C24H25F3N2O5S/c1-17-3-9-21(18(2)15-17)35(32,33)29-13-11-28(12-14-29)22(30)16-34-23(31)10-6-19-4-7-20(8-5-19)24(25,26)27/h3-10,15H,11-14,16H2,1-2H3
InChIKeyBVPAQTOJZBCAIX-UHFFFAOYSA-N
MW510.53 g/mol
LogP3.41
Rot. Bonds6

About [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 71954477) has the molecular formula C24H25F3N2O5S and a molecular weight of 510.53 g/mol. Its IUPAC name is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID71954477
Molecular FormulaC24H25F3N2O5S
Molecular Weight510.53 g/mol
Exact Mass510.14
IUPAC Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C=Cc3ccc(C(F)(F)F)cc3)CC2)c(C)c1
InChIInChI=1S/C24H25F3N2O5S/c1-17-3-9-21(18(2)15-17)35(32,33)29-13-11-28(12-14-29)22(30)16-34-23(31)10-6-19-4-7-20(8-5-19)24(25,26)27/h3-10,15H,11-14,16H2,1-2H3
InChIKeyBVPAQTOJZBCAIX-UHFFFAOYSA-N
XLogP3.41
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 71954477) is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-[4-(trifluoromethyl)phenyl]prop-2-enoate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C=Cc3ccc(C(F)(F)F)cc3)CC2)c(C)c1.
What is the InChIKey of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is BVPAQTOJZBCAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O5S/c1-17-3-9-21(18(2)15-17)35(32,33)29-13-11-28(12-14-29)22(30)16-34-23(31)10-6-19-4-7-20(8-5-19)24(25,26)27/h3-10,15H,11-14,16H2,1-2H3.
What are the key properties of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 510.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 71954477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).