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

C18H18FN3O6S — CID 24537678

IUPAC1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H18FN3O6S/c19-16-3-1-2-4-17(16)29(26,27)21-11-9-20(10-12-21)18(23)13-28-15-7-5-14(6-8-15)22(24)25/h1-8H,9-13H2
InChIKeyUUHRJEDFSXAFAR-UHFFFAOYSA-N
MW423.42 g/mol
LogP1.65
Rot. Bonds6

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

1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone (PubChem CID 24537678) has the molecular formula C18H18FN3O6S and a molecular weight of 423.42 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone
PubChem CID24537678
Molecular FormulaC18H18FN3O6S
Molecular Weight423.42 g/mol
Exact Mass423.09
IUPAC Name1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H18FN3O6S/c19-16-3-1-2-4-17(16)29(26,27)21-11-9-20(10-12-21)18(23)13-28-15-7-5-14(6-8-15)22(24)25/h1-8H,9-13H2
InChIKeyUUHRJEDFSXAFAR-UHFFFAOYSA-N
XLogP1.65
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 51.65
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-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylsulfonylphenoxy)ethanone
CID 55403436
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 9496806
2-(3-chlorophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 7601296
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 38085460
2-(4-chlorophenoxy)-1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 27799783
2-(2-ethoxyphenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4812335
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 71904240
2-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203630
1-[4-[2-(2-hydroxyphenoxy)acetyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 4739756
4-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide
CID 55403268
2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
CID 3461803
2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 2467591

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone?
The IUPAC name of 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone (CID 24537678) is 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone?
The canonical SMILES for 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone is O=C(COc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone?
The InChIKey is UUHRJEDFSXAFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O6S/c19-16-3-1-2-4-17(16)29(26,27)21-11-9-20(10-12-21)18(23)13-28-15-7-5-14(6-8-15)22(24)25/h1-8H,9-13H2.
What are the key properties of 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone?
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone has a molecular weight of 423.42 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone is sourced from PubChem (CID 24537678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).