1-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone

C21H27N2O5S+ — CID 9301071

IUPAC1-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
SMILESCOc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)cc1
InChIInChI=1S/C21H26N2O5S/c1-17(24)18-4-3-5-21(16-18)29(25,26)23-12-10-22(11-13-23)14-15-28-20-8-6-19(27-2)7-9-20/h3-9,16H,10-15H2,1-2H3/p+1
InChIKeyFYFFUBCFGCRGCK-UHFFFAOYSA-O
MW419.52 g/mol
LogP0.87
Rot. Bonds8

About 1-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone

1-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone (PubChem CID 9301071) has the molecular formula C21H27N2O5S+ and a molecular weight of 419.52 g/mol. Its IUPAC name is 1-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
PubChem CID9301071
Molecular FormulaC21H27N2O5S+
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Name1-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
SMILESCOc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)cc1
InChIInChI=1S/C21H26N2O5S/c1-17(24)18-4-3-5-21(16-18)29(25,26)23-12-10-22(11-13-23)14-15-28-20-8-6-19(27-2)7-9-20/h3-9,16H,10-15H2,1-2H3/p+1
InChIKeyFYFFUBCFGCRGCK-UHFFFAOYSA-O
XLogP0.87
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone with MolForge

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Related Compounds

1-(3-fluorophenyl)sulfonyl-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium
CID 8966240
1-[3-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 55473085
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium
CID 9257787
1-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium
CID 9036549
1-[3-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 110411301
1-[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]ethanone
CID 110726151
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 9268265
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-fluorophenoxy)ethyl]piperazin-4-ium
CID 9435660
1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9337838
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704
1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone
CID 2561934
3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide
CID 132673817

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone (CID 9301071) is 1-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone is COc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)cc1.
What is the InChIKey of 1-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone?
The InChIKey is FYFFUBCFGCRGCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O5S/c1-17(24)18-4-3-5-21(16-18)29(25,26)23-12-10-22(11-13-23)14-15-28-20-8-6-19(27-2)7-9-20/h3-9,16H,10-15H2,1-2H3/p+1.
What are the key properties of 1-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone?
1-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone has a molecular weight of 419.52 g/mol, XLogP of 0.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 9301071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).