1-(4-fluorophenyl)-2-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]ethanone

C17H25FN2O5S — CID 110611230

IUPAC1-(4-fluorophenyl)-2-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]ethanone
SMILESCOCCOCCS(=O)(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H25FN2O5S/c1-24-10-11-25-12-13-26(22,23)20-8-6-19(7-9-20)14-17(21)15-2-4-16(18)5-3-15/h2-5H,6-14H2,1H3
InChIKeyCTSJBVBVZKABDH-UHFFFAOYSA-N
MW388.46 g/mol
LogP0.62
Rot. Bonds10

About 1-(4-fluorophenyl)-2-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]ethanone

1-(4-fluorophenyl)-2-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]ethanone (PubChem CID 110611230) has the molecular formula C17H25FN2O5S and a molecular weight of 388.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]ethanone
PubChem CID110611230
Molecular FormulaC17H25FN2O5S
Molecular Weight388.46 g/mol
Exact Mass388.15
IUPAC Name1-(4-fluorophenyl)-2-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]ethanone
SMILESCOCCOCCS(=O)(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H25FN2O5S/c1-24-10-11-25-12-13-26(22,23)20-8-6-19(7-9-20)14-17(21)15-2-4-16(18)5-3-15/h2-5H,6-14H2,1H3
InChIKeyCTSJBVBVZKABDH-UHFFFAOYSA-N
XLogP0.62
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethanone
CID 110356968
1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 15997423
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
1-(4-ethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 110366812
1-(4-propan-2-ylphenyl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 110366862
1-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 3674711
1-(4-fluorophenyl)-2-pyrrolidin-1-ylethanone;hydrochloride
CID 13302047
2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-1-(4-fluorophenyl)ethanone
CID 22333727
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 110358942
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4651067
2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 110359006
1-(4-fluorophenyl)-2-piperazin-1-ylethanone
CID 16769083

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]ethanone (CID 110611230) is 1-(4-fluorophenyl)-2-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]ethanone is COCCOCCS(=O)(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]ethanone?
The InChIKey is CTSJBVBVZKABDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O5S/c1-24-10-11-25-12-13-26(22,23)20-8-6-19(7-9-20)14-17(21)15-2-4-16(18)5-3-15/h2-5H,6-14H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]ethanone?
1-(4-fluorophenyl)-2-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]ethanone has a molecular weight of 388.46 g/mol, XLogP of 0.62, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 110611230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).