2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone

C21H23F3N2O4S — CID 24543647

IUPAC2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1
InChIInChI=1S/C21H23F3N2O4S/c1-15-3-8-19(16(2)13-15)30-14-20(27)25-9-11-26(12-10-25)31(28,29)18-6-4-17(5-7-18)21(22,23)24/h3-8,13H,9-12,14H2,1-2H3
InChIKeyUKCLUINHCXIULY-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.23
Rot. Bonds5

About 2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone

2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone (PubChem CID 24543647) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is 2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
PubChem CID24543647
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC Name2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1
InChIInChI=1S/C21H23F3N2O4S/c1-15-3-8-19(16(2)13-15)30-14-20(27)25-9-11-26(12-10-25)31(28,29)18-6-4-17(5-7-18)21(22,23)24/h3-8,13H,9-12,14H2,1-2H3
InChIKeyUKCLUINHCXIULY-UHFFFAOYSA-N
XLogP3.23
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(2,6-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 26181706
2-(2,4-difluorophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 31892280
2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)-1-pyrrolidin-1-ylethanone
CID 3161694
5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
CID 175467274
2-(2-bromo-4-fluorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 38838607
2-(2,5-dimethylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9094602
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenoxy]ethanone
CID 2544511
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
3-(3,5-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 26927791
1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 108533811
2-(2,4-dimethylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60956652
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 26204343

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone (CID 24543647) is 2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone is Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The InChIKey is UKCLUINHCXIULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4S/c1-15-3-8-19(16(2)13-15)30-14-20(27)25-9-11-26(12-10-25)31(28,29)18-6-4-17(5-7-18)21(22,23)24/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone has a molecular weight of 456.49 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 24543647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).