1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one

C11H10F3N3O5S — CID 22222425

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one
SMILESO=C1CNCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10F3N3O5S/c12-11(13,14)7-1-2-9(8(5-7)17(19)20)23(21,22)16-4-3-15-6-10(16)18/h1-2,5,15H,3-4,6H2
InChIKeyRKUXEBNSBBEVSL-UHFFFAOYSA-N
MW353.28 g/mol
LogP0.73
Rot. Bonds3

About 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one

1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one (PubChem CID 22222425) has the molecular formula C11H10F3N3O5S and a molecular weight of 353.28 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one
PubChem CID22222425
Molecular FormulaC11H10F3N3O5S
Molecular Weight353.28 g/mol
Exact Mass353.03
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one
SMILESO=C1CNCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10F3N3O5S/c12-11(13,14)7-1-2-9(8(5-7)17(19)20)23(21,22)16-4-3-15-6-10(16)18/h1-2,5,15H,3-4,6H2
InChIKeyRKUXEBNSBBEVSL-UHFFFAOYSA-N
XLogP0.73
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 50.73
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one (CID 22222425) is 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one is O=C1CNCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one?
The InChIKey is RKUXEBNSBBEVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O5S/c12-11(13,14)7-1-2-9(8(5-7)17(19)20)23(21,22)16-4-3-15-6-10(16)18/h1-2,5,15H,3-4,6H2.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one?
1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one has a molecular weight of 353.28 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one is sourced from PubChem (CID 22222425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).