2-(5-fluoro-2-nitrophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C13H16FN3O6S — CID 27914613

IUPAC2-(5-fluoro-2-nitrophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)COc2cc(F)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16FN3O6S/c1-24(21,22)16-6-4-15(5-7-16)13(18)9-23-12-8-10(14)2-3-11(12)17(19)20/h2-3,8H,4-7,9H2,1H3
InChIKeyGVZMAXYSLWSMJP-UHFFFAOYSA-N
MW361.35 g/mol
LogP0.22
Rot. Bonds5

About 2-(5-fluoro-2-nitrophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-(5-fluoro-2-nitrophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 27914613) has the molecular formula C13H16FN3O6S and a molecular weight of 361.35 g/mol. Its IUPAC name is 2-(5-fluoro-2-nitrophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(5-fluoro-2-nitrophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID27914613
Molecular FormulaC13H16FN3O6S
Molecular Weight361.35 g/mol
Exact Mass361.07
IUPAC Name2-(5-fluoro-2-nitrophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)COc2cc(F)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16FN3O6S/c1-24(21,22)16-6-4-15(5-7-16)13(18)9-23-12-8-10(14)2-3-11(12)17(19)20/h2-3,8H,4-7,9H2,1H3
InChIKeyGVZMAXYSLWSMJP-UHFFFAOYSA-N
XLogP0.22
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(5-fluoro-2-nitrophenoxy)acetyl]piperidine-4-carboxamide
CID 8873562
2-(5-fluoro-2-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
CID 27905821
2-(5-methyl-2-nitrophenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 46608443
3-(5-fluoro-2-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
CID 62544403
2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 61026528
1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 9013434
2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-propan-2-ylacetamide
CID 78911810
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 71904302
1-cyclopropyl-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 63903263
2-(5-fluoro-2-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 24526048
2-(5-fluoro-2-nitrophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2565697
4-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 62116413

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-nitrophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(5-fluoro-2-nitrophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 27914613) is 2-(5-fluoro-2-nitrophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(5-fluoro-2-nitrophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(5-fluoro-2-nitrophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone is CS(=O)(=O)N1CCN(C(=O)COc2cc(F)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-(5-fluoro-2-nitrophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is GVZMAXYSLWSMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O6S/c1-24(21,22)16-6-4-15(5-7-16)13(18)9-23-12-8-10(14)2-3-11(12)17(19)20/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 2-(5-fluoro-2-nitrophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-(5-fluoro-2-nitrophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 361.35 g/mol, XLogP of 0.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-nitrophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 27914613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).