1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

C17H21F3N2O5S — CID 55595827

IUPAC1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCOCC(F)(F)F)CC2)c1
InChIInChI=1S/C17H21F3N2O5S/c1-13(23)14-3-2-4-15(11-14)28(25,26)22-8-6-21(7-9-22)16(24)5-10-27-12-17(18,19)20/h2-4,11H,5-10,12H2,1H3
InChIKeyGHXNZHIRMJEIFA-UHFFFAOYSA-N
MW422.43 g/mol
LogP1.69
Rot. Bonds7

About 1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 55595827) has the molecular formula C17H21F3N2O5S and a molecular weight of 422.43 g/mol. Its IUPAC name is 1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID55595827
Molecular FormulaC17H21F3N2O5S
Molecular Weight422.43 g/mol
Exact Mass422.11
IUPAC Name1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCOCC(F)(F)F)CC2)c1
InChIInChI=1S/C17H21F3N2O5S/c1-13(23)14-3-2-4-15(11-14)28(25,26)22-8-6-21(7-9-22)16(24)5-10-27-12-17(18,19)20/h2-4,11H,5-10,12H2,1H3
InChIKeyGHXNZHIRMJEIFA-UHFFFAOYSA-N
XLogP1.69
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 18105522
3-(oxolan-2-ylmethoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 55719765
1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-ethylbutan-1-one
CID 110818095
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
CID 78780067
1-[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797800
1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 55821870
1-[3-[4-[2-(2-methoxyethoxy)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 55996847
2-[4-[2-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
CID 55467794
3-methyl-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]benzamide
CID 26870185
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutane-1,4-dione
CID 4820420
N-methyl-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]methanesulfonamide
CID 55605549
2-(4-acetyl-2-methoxyphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 27972483

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 55595827) is 1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCOCC(F)(F)F)CC2)c1.
What is the InChIKey of 1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is GHXNZHIRMJEIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O5S/c1-13(23)14-3-2-4-15(11-14)28(25,26)22-8-6-21(7-9-22)16(24)5-10-27-12-17(18,19)20/h2-4,11H,5-10,12H2,1H3.
What are the key properties of 1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 422.43 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 55595827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).