5-nitro-1-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one

C17H17N5O8S — CID 55733147

IUPAC5-nitro-1-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one
SMILESO=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H17N5O8S/c23-16-6-5-13(21(25)26)11-19(16)12-17(24)18-7-9-20(10-8-18)31(29,30)15-4-2-1-3-14(15)22(27)28/h1-6,11H,7-10,12H2
InChIKeyARVDJZGYASTWOJ-UHFFFAOYSA-N
MW451.42 g/mol
LogP0.20
Rot. Bonds6

About 5-nitro-1-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one

5-nitro-1-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one (PubChem CID 55733147) has the molecular formula C17H17N5O8S and a molecular weight of 451.42 g/mol. Its IUPAC name is 5-nitro-1-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one.

Molecular Properties

Compound Name5-nitro-1-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one
PubChem CID55733147
Molecular FormulaC17H17N5O8S
Molecular Weight451.42 g/mol
Exact Mass451.08
IUPAC Name5-nitro-1-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one
SMILESO=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H17N5O8S/c23-16-6-5-13(21(25)26)11-19(16)12-17(24)18-7-9-20(10-8-18)31(29,30)15-4-2-1-3-14(15)22(27)28/h1-6,11H,7-10,12H2
InChIKeyARVDJZGYASTWOJ-UHFFFAOYSA-N
XLogP0.20
TPSA165.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one
CID 55402210
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 60594247
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 7467861
2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 43007480
N-(2-chlorophenyl)-2-[4-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]piperazin-1-yl]acetamide
CID 55732995
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 9496806
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18558161
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18558160
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
N-methyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 8687792

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one?
The IUPAC name of 5-nitro-1-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one (CID 55733147) is 5-nitro-1-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one.
What is the SMILES notation for 5-nitro-1-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one?
The canonical SMILES for 5-nitro-1-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one is O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 5-nitro-1-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one?
The InChIKey is ARVDJZGYASTWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O8S/c23-16-6-5-13(21(25)26)11-19(16)12-17(24)18-7-9-20(10-8-18)31(29,30)15-4-2-1-3-14(15)22(27)28/h1-6,11H,7-10,12H2.
What are the key properties of 5-nitro-1-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one?
5-nitro-1-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one has a molecular weight of 451.42 g/mol, XLogP of 0.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one is sourced from PubChem (CID 55733147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).