2-(3-acetylphenoxy)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone

C21H24N2O5S — CID 9298679

IUPAC2-(3-acetylphenoxy)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
SMILESCC(=O)c1cccc(OCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H24N2O5S/c1-17(24)19-8-5-9-20(14-19)28-15-21(25)22-10-12-23(13-11-22)29(26,27)16-18-6-3-2-4-7-18/h2-9,14H,10-13,15-16H2,1H3
InChIKeyJTKMHAWOTXVDQF-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.94
Rot. Bonds7

About 2-(3-acetylphenoxy)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone

2-(3-acetylphenoxy)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone (PubChem CID 9298679) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-(3-acetylphenoxy)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-acetylphenoxy)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
PubChem CID9298679
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name2-(3-acetylphenoxy)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
SMILESCC(=O)c1cccc(OCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H24N2O5S/c1-17(24)19-8-5-9-20(14-19)28-15-21(25)22-10-12-23(13-11-22)29(26,27)16-18-6-3-2-4-7-18/h2-9,14H,10-13,15-16H2,1H3
InChIKeyJTKMHAWOTXVDQF-UHFFFAOYSA-N
XLogP1.94
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-methylphenoxy)propan-1-one
CID 9298614
2-(3-acetylphenoxy)-1-morpholin-4-ylethanone
CID 685737
7-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one
CID 41402895
2-(3-acetylphenoxy)-1-(4-aminopiperidin-1-yl)ethanone
CID 119376034
1-(4-benzylsulfonylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 9298890
2-[4-[2-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
CID 55467794
2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119417714
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718
1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 9013434
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-(3-acetylphenoxy)-3-phenylpropan-2-one
CID 62030816

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylphenoxy)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-acetylphenoxy)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone (CID 9298679) is 2-(3-acetylphenoxy)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-acetylphenoxy)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-acetylphenoxy)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone is CC(=O)c1cccc(OCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1.
What is the InChIKey of 2-(3-acetylphenoxy)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is JTKMHAWOTXVDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-17(24)19-8-5-9-20(14-19)28-15-21(25)22-10-12-23(13-11-22)29(26,27)16-18-6-3-2-4-7-18/h2-9,14H,10-13,15-16H2,1H3.
What are the key properties of 2-(3-acetylphenoxy)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone?
2-(3-acetylphenoxy)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 416.50 g/mol, XLogP of 1.94, 7 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-benzylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 9298679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).