1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione

C21H19F3N2O5S — CID 56588447

IUPAC1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C(=O)c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H19F3N2O5S/c1-14(27)15-5-7-18(8-6-15)32(30,31)26-11-9-25(10-12-26)20(29)19(28)16-3-2-4-17(13-16)21(22,23)24/h2-8,13H,9-12H2,1H3
InChIKeyOXYPALDXVCWVPV-UHFFFAOYSA-N
MW468.45 g/mol
LogP2.62
Rot. Bonds5

About 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione

1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione (PubChem CID 56588447) has the molecular formula C21H19F3N2O5S and a molecular weight of 468.45 g/mol. Its IUPAC name is 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione
PubChem CID56588447
Molecular FormulaC21H19F3N2O5S
Molecular Weight468.45 g/mol
Exact Mass468.10
IUPAC Name1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C(=O)c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H19F3N2O5S/c1-14(27)15-5-7-18(8-6-15)32(30,31)26-11-9-25(10-12-26)20(29)19(28)16-3-2-4-17(13-16)21(22,23)24/h2-8,13H,9-12H2,1H3
InChIKeyOXYPALDXVCWVPV-UHFFFAOYSA-N
XLogP2.62
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione?
The IUPAC name of 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione (CID 56588447) is 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione?
The canonical SMILES for 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione is CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C(=O)c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione?
The InChIKey is OXYPALDXVCWVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O5S/c1-14(27)15-5-7-18(8-6-15)32(30,31)26-11-9-25(10-12-26)20(29)19(28)16-3-2-4-17(13-16)21(22,23)24/h2-8,13H,9-12H2,1H3.
What are the key properties of 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione?
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione has a molecular weight of 468.45 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione is sourced from PubChem (CID 56588447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).