2-(2,5-dimethylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

C20H23FN2O4S — CID 9094602

IUPAC2-(2,5-dimethylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C20H23FN2O4S/c1-15-6-7-16(2)19(12-15)27-14-20(24)22-8-10-23(11-9-22)28(25,26)18-5-3-4-17(21)13-18/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyOSHTUHUATQAIPS-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.35
Rot. Bonds5

About 2-(2,5-dimethylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

2-(2,5-dimethylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 9094602) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID9094602
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC Name2-(2,5-dimethylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C20H23FN2O4S/c1-15-6-7-16(2)19(12-15)27-14-20(24)22-8-10-23(11-9-22)28(25,26)18-5-3-4-17(21)13-18/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyOSHTUHUATQAIPS-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

2-(4-acetyl-2-methoxyphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 27972483
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(N,2,5-trimethylanilino)ethanone
CID 55864248
2-(2,4-difluorophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 31892280
2-(5-methyl-2-nitrophenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 46608443
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 31734856
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 26204343
cis-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 9230370
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 9365418
2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 17217386
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7769572
3-(3-fluorophenyl)-1-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110604614
2-(2-bromo-4-fluorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 38838607

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2,5-dimethylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 9094602) is 2-(2,5-dimethylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(C)c(OCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is OSHTUHUATQAIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c1-15-6-7-16(2)19(12-15)27-14-20(24)22-8-10-23(11-9-22)28(25,26)18-5-3-4-17(21)13-18/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of 2-(2,5-dimethylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(2,5-dimethylphenoxy)-1-[4-(3-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-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 9094602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).