4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperazin-2-one

C10H10F5N3O3S — CID 126667736

IUPAC4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperazin-2-one
SMILESO=C1CN(c2ccc(S(F)(F)(F)(F)F)cc2[N+](=O)[O-])CCN1
InChIInChI=1S/C10H10F5N3O3S/c11-22(12,13,14,15)7-1-2-8(9(5-7)18(20)21)17-4-3-16-10(19)6-17/h1-2,5H,3-4,6H2,(H,16,19)
InChIKeyFERGNMPSXUSMQS-UHFFFAOYSA-N
MW347.27 g/mol
LogP3.19
Rot. Bonds3

About 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperazin-2-one

4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperazin-2-one (PubChem CID 126667736) has the molecular formula C10H10F5N3O3S and a molecular weight of 347.27 g/mol. Its IUPAC name is 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperazin-2-one
PubChem CID126667736
Molecular FormulaC10H10F5N3O3S
Molecular Weight347.27 g/mol
Exact Mass347.04
IUPAC Name4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperazin-2-one
SMILESO=C1CN(c2ccc(S(F)(F)(F)(F)F)cc2[N+](=O)[O-])CCN1
InChIInChI=1S/C10H10F5N3O3S/c11-22(12,13,14,15)7-1-2-8(9(5-7)18(20)21)17-4-3-16-10(19)6-17/h1-2,5H,3-4,6H2,(H,16,19)
InChIKeyFERGNMPSXUSMQS-UHFFFAOYSA-N
XLogP3.19
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde
CID 9113675
4-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperazin-2-one
CID 26452924
(E)-3-[3-nitro-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 28832813
1-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperidin-4-ol
CID 126668044
4-[4-(hydroxymethyl)-2-nitrophenyl]-1,4-diazepan-2-one
CID 65366471
1-(2,4-dinitrophenyl)-1,4-diazepan-5-one
CID 71900709
4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1,4-diazepan-2-one
CID 65366378
4-(3-nitro-4-piperidin-1-ylbenzoyl)piperazin-2-one
CID 4883131
4-(5-nitroquinolin-8-yl)piperazin-2-one
CID 46850818
1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one
CID 63371876
4-[3-(methylamino)-2-nitrophenyl]piperazin-2-one
CID 80764910
4-(4-chloro-2-fluorophenyl)piperazin-2-one
CID 156503488

Frequently Asked Questions

What is the IUPAC name of 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperazin-2-one?
The IUPAC name of 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperazin-2-one (CID 126667736) is 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperazin-2-one.
What is the SMILES notation for 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperazin-2-one?
The canonical SMILES for 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperazin-2-one is O=C1CN(c2ccc(S(F)(F)(F)(F)F)cc2[N+](=O)[O-])CCN1.
What is the InChIKey of 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperazin-2-one?
The InChIKey is FERGNMPSXUSMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F5N3O3S/c11-22(12,13,14,15)7-1-2-8(9(5-7)18(20)21)17-4-3-16-10(19)6-17/h1-2,5H,3-4,6H2,(H,16,19).
What are the key properties of 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperazin-2-one?
4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperazin-2-one has a molecular weight of 347.27 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperazin-2-one is sourced from PubChem (CID 126667736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).