2,2,2-trifluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone

C9H15F3N2O3S — CID 62728775

IUPAC2,2,2-trifluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone
SMILESCCCS(=O)(=O)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2O3S/c1-2-7-18(16,17)14-5-3-13(4-6-14)8(15)9(10,11)12/h2-7H2,1H3
InChIKeyHOAJRNHFKGMMFJ-UHFFFAOYSA-N
MW288.29 g/mol
LogP0.43
Rot. Bonds3

About 2,2,2-trifluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone

2,2,2-trifluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone (PubChem CID 62728775) has the molecular formula C9H15F3N2O3S and a molecular weight of 288.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone
PubChem CID62728775
Molecular FormulaC9H15F3N2O3S
Molecular Weight288.29 g/mol
Exact Mass288.08
IUPAC Name2,2,2-trifluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone
SMILESCCCS(=O)(=O)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2O3S/c1-2-7-18(16,17)14-5-3-13(4-6-14)8(15)9(10,11)12/h2-7H2,1H3
InChIKeyHOAJRNHFKGMMFJ-UHFFFAOYSA-N
XLogP0.43
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Propylsulfonylpiperazin-1-yl)ethanone
CID 46228168
1-(4-Propylsulfonylpiperazin-1-yl)propan-1-one
CID 46228302
1-[4-(2-Ethylbutylsulfonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 56789891
N,N-diethyl-2-[methyl(1,1,1-trifluoropropan-2-ylsulfonyl)amino]acetamide
CID 75452067
1-(4-Ethylsulfonylpiperazin-1-yl)-3,3,3-trifluoropropan-1-one
CID 46199858
2,2,2-Trifluoro-1-[4-(methanesulfonyl)piperazin-1-yl]ethan-1-one
CID 57357273
1,1-Difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonate
CID 58491328
3-(4-Acetylpiperazin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 60139996
1-(4-Ethylsulfonylpiperazin-1-yl)-3,3-difluorobutan-1-one
CID 68170403
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 68198417
3-(4-acetylpiperazin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 88487593
1-[4-(3-Ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonylpiperazin-1-yl]ethanone
CID 89032141

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone (CID 62728775) is 2,2,2-trifluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone is CCCS(=O)(=O)N1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is HOAJRNHFKGMMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3S/c1-2-7-18(16,17)14-5-3-13(4-6-14)8(15)9(10,11)12/h2-7H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone?
2,2,2-trifluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 288.29 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 62728775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).