2-(3-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

C20H21FN2O5S — CID 7921518

IUPAC2-(3-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)c1cccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H21FN2O5S/c1-15(24)16-3-2-4-18(13-16)28-14-20(25)22-9-11-23(12-10-22)29(26,27)19-7-5-17(21)6-8-19/h2-8,13H,9-12,14H2,1H3
InChIKeyVMMGJADGZOMFRK-UHFFFAOYSA-N
MW420.46 g/mol
LogP1.94
Rot. Bonds6

About 2-(3-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

2-(3-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 7921518) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is 2-(3-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID7921518
Molecular FormulaC20H21FN2O5S
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name2-(3-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)c1cccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H21FN2O5S/c1-15(24)16-3-2-4-18(13-16)28-14-20(25)22-9-11-23(12-10-22)29(26,27)19-7-5-17(21)6-8-19/h2-8,13H,9-12,14H2,1H3
InChIKeyVMMGJADGZOMFRK-UHFFFAOYSA-N
XLogP1.94
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(3-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 7921518) is 2-(3-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is CC(=O)c1cccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 2-(3-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is VMMGJADGZOMFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c1-15(24)16-3-2-4-18(13-16)28-14-20(25)22-9-11-23(12-10-22)29(26,27)19-7-5-17(21)6-8-19/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 2-(3-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(3-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 420.46 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 7921518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).