1-(2,4-difluoro-5-nitrophenyl)sulfonylpiperidin-4-one

C11H10F2N2O5S — CID 30052415

IUPAC1-(2,4-difluoro-5-nitrophenyl)sulfonylpiperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(F)cc2F)CC1
InChIInChI=1S/C11H10F2N2O5S/c12-8-5-9(13)11(6-10(8)15(17)18)21(19,20)14-3-1-7(16)2-4-14/h5-6H,1-4H2
InChIKeyYXDZMEGADWPXOI-UHFFFAOYSA-N
MW320.27 g/mol
LogP1.23
Rot. Bonds3

About 1-(2,4-difluoro-5-nitrophenyl)sulfonylpiperidin-4-one

1-(2,4-difluoro-5-nitrophenyl)sulfonylpiperidin-4-one (PubChem CID 30052415) has the molecular formula C11H10F2N2O5S and a molecular weight of 320.27 g/mol. Its IUPAC name is 1-(2,4-difluoro-5-nitrophenyl)sulfonylpiperidin-4-one.

Molecular Properties

Compound Name1-(2,4-difluoro-5-nitrophenyl)sulfonylpiperidin-4-one
PubChem CID30052415
Molecular FormulaC11H10F2N2O5S
Molecular Weight320.27 g/mol
Exact Mass320.03
IUPAC Name1-(2,4-difluoro-5-nitrophenyl)sulfonylpiperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(F)cc2F)CC1
InChIInChI=1S/C11H10F2N2O5S/c12-8-5-9(13)11(6-10(8)15(17)18)21(19,20)14-3-1-7(16)2-4-14/h5-6H,1-4H2
InChIKeyYXDZMEGADWPXOI-UHFFFAOYSA-N
XLogP1.23
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidine-3,4-diol
CID 106672318
1-(2,4-difluoro-5-nitrophenyl)sulfonylazetidin-3-ol
CID 63104765
(3R)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115301816
(3S)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 79031547
1,5-difluoro-2-methylsulfonyl-4-nitrobenzene
CID 152640256
1-(4-fluoro-3-nitrophenyl)sulfonyl-1,4-diazepan-5-one
CID 60709339
2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 60660783
4-(4-fluoro-2-methyl-5-nitrophenyl)sulfonyl-2-methylthiomorpholine
CID 115967599
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
1-(3,5-difluorophenyl)sulfonylpiperidin-4-one
CID 150339337
1-(3-fluoro-4-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 114408746
1-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine
CID 82847121

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluoro-5-nitrophenyl)sulfonylpiperidin-4-one?
The IUPAC name of 1-(2,4-difluoro-5-nitrophenyl)sulfonylpiperidin-4-one (CID 30052415) is 1-(2,4-difluoro-5-nitrophenyl)sulfonylpiperidin-4-one.
What is the SMILES notation for 1-(2,4-difluoro-5-nitrophenyl)sulfonylpiperidin-4-one?
The canonical SMILES for 1-(2,4-difluoro-5-nitrophenyl)sulfonylpiperidin-4-one is O=C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(F)cc2F)CC1.
What is the InChIKey of 1-(2,4-difluoro-5-nitrophenyl)sulfonylpiperidin-4-one?
The InChIKey is YXDZMEGADWPXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O5S/c12-8-5-9(13)11(6-10(8)15(17)18)21(19,20)14-3-1-7(16)2-4-14/h5-6H,1-4H2.
What are the key properties of 1-(2,4-difluoro-5-nitrophenyl)sulfonylpiperidin-4-one?
1-(2,4-difluoro-5-nitrophenyl)sulfonylpiperidin-4-one has a molecular weight of 320.27 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluoro-5-nitrophenyl)sulfonylpiperidin-4-one is sourced from PubChem (CID 30052415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).