2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide

C17H23N5O7S — CID 55699692

IUPAC2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
SMILESCCN1CCN(CC(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C(=O)C1=O
InChIInChI=1S/C17H23N5O7S/c1-3-20-8-9-21(17(25)16(20)24)11-15(23)19-7-6-18-13-5-4-12(30(2,28)29)10-14(13)22(26)27/h4-5,10,18H,3,6-9,11H2,1-2H3,(H,19,23)
InChIKeyVDCKJBZVMZICJG-UHFFFAOYSA-N
MW441.47 g/mol
LogP-0.78
Rot. Bonds9

About 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide

2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide (PubChem CID 55699692) has the molecular formula C17H23N5O7S and a molecular weight of 441.47 g/mol. Its IUPAC name is 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
PubChem CID55699692
Molecular FormulaC17H23N5O7S
Molecular Weight441.47 g/mol
Exact Mass441.13
IUPAC Name2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
SMILESCCN1CCN(CC(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C(=O)C1=O
InChIInChI=1S/C17H23N5O7S/c1-3-20-8-9-21(17(25)16(20)24)11-15(23)19-7-6-18-13-5-4-12(30(2,28)29)10-14(13)22(26)27/h4-5,10,18H,3,6-9,11H2,1-2H3,(H,19,23)
InChIKeyVDCKJBZVMZICJG-UHFFFAOYSA-N
XLogP-0.78
TPSA159.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 24504795
2-cyclohexyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 46628552
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24504835
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 46547039
2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 27336180
2-(2,4-dimethoxyphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 41284052
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide
CID 27336137
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide
CID 25493936
(2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol
CID 94797049
1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine
CID 111036590
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide
CID 55871955

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide?
The IUPAC name of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide (CID 55699692) is 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide.
What is the SMILES notation for 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide?
The canonical SMILES for 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide is CCN1CCN(CC(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C(=O)C1=O.
What is the InChIKey of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide?
The InChIKey is VDCKJBZVMZICJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O7S/c1-3-20-8-9-21(17(25)16(20)24)11-15(23)19-7-6-18-13-5-4-12(30(2,28)29)10-14(13)22(26)27/h4-5,10,18H,3,6-9,11H2,1-2H3,(H,19,23).
What are the key properties of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide?
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide has a molecular weight of 441.47 g/mol, XLogP of -0.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide is sourced from PubChem (CID 55699692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).