2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

C20H23FN2O4S — CID 2664162

IUPAC2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H23FN2O4S/c1-15-3-4-16(2)19(13-15)27-14-20(24)22-9-11-23(12-10-22)28(25,26)18-7-5-17(21)6-8-18/h3-8,13H,9-12,14H2,1-2H3
InChIKeyDOUIJPKVLACJQT-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.35
Rot. Bonds5

About 2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 2664162) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID2664162
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC Name2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H23FN2O4S/c1-15-3-4-16(2)19(13-15)27-14-20(24)22-9-11-23(12-10-22)28(25,26)18-7-5-17(21)6-8-18/h3-8,13H,9-12,14H2,1-2H3
InChIKeyDOUIJPKVLACJQT-UHFFFAOYSA-N
XLogP2.35
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-Methylphenoxy)acetyl]-4-(methylsulfonyl)piperazine
CID 750515
1-(4-Ethylsulfonylpiperazin-1-yl)-2-(4-phenylphenoxy)ethanone
CID 1151581
1-[4-(Benzylsulfonyl)piperazin-1-yl]-2-phenoxyethanone
CID 649895
N-benzyl-N-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide
CID 1008028
N-Benzyl-N-methyl-4-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethoxy]-benzenesulfonamide
CID 1092878
N-benzyl-4-[2-(4-ethyl-1-piperazinyl)-2-oxoethoxy]-N-methylbenzenesulfonamide
CID 1092921
4-{[2-Methyl-4-(1-pyrrolidinylsulfonyl)phenoxy]acetyl}morpholine
CID 2226440
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 2551561
N-cyclohexyl-3-methyl-4-[2-(4-morpholinyl)-2-oxoethoxy]benzenesulfonamide
CID 2981791
4-(3-Methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 4803230
2-[2-Methyl-4-(morpholine-4-sulfonyl)-phenoxy]-N-(2-morpholin-4-yl-ethyl)-acetamide
CID 6495098
3-(2,5-Dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 7921207

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 2664162) is 2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(C)c(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is DOUIJPKVLACJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c1-15-3-4-16(2)19(13-15)27-14-20(24)22-9-11-23(12-10-22)28(25,26)18-7-5-17(21)6-8-18/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 406.48 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 2664162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).