ethyl 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetate

C12H15NO5S — CID 55017437

IUPACethyl 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(NS(=O)(=O)CC)cc1
InChIInChI=1S/C12H15NO5S/c1-3-18-12(15)11(14)9-5-7-10(8-6-9)13-19(16,17)4-2/h5-8,13H,3-4H2,1-2H3
InChIKeyGQJNWVGUAMHIEL-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.19
Rot. Bonds6

About ethyl 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetate

ethyl 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetate (PubChem CID 55017437) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is ethyl 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetate
PubChem CID55017437
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Nameethyl 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(NS(=O)(=O)CC)cc1
InChIInChI=1S/C12H15NO5S/c1-3-18-12(15)11(14)9-5-7-10(8-6-9)13-19(16,17)4-2/h5-8,13H,3-4H2,1-2H3
InChIKeyGQJNWVGUAMHIEL-UHFFFAOYSA-N
XLogP1.19
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 1219330
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
4-(ethylsulfonylamino)benzenecarbothioamide
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ethyl 2-oxo-2-phenylacetate
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N-[4-(2-ethylbutanoyl)phenyl]ethanesulfonamide
CID 43161166
ethyl 2-oxo-2-(4-propylphenyl)acetate
CID 2758899
N-[4-[4-(ethylsulfonylamino)phenoxy]phenyl]ethanesulfonamide
CID 1292287
methyl 2-[4-(ethylsulfonylamino)anilino]propanoate
CID 66171933
N-[4-(ethylsulfonylamino)phenyl]-2-(methylamino)acetamide
CID 54863090
ethyl N-[4-(chloromethylsulfonylamino)phenyl]carbamate
CID 55245640
4-bromo-N-[4-(ethylsulfonylamino)phenyl]benzamide
CID 47051930
N-(4-chlorophenyl)-4-(ethylsulfonylamino)benzamide
CID 92643113

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetate (CID 55017437) is ethyl 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc(NS(=O)(=O)CC)cc1.
What is the InChIKey of ethyl 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetate?
The InChIKey is GQJNWVGUAMHIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-3-18-12(15)11(14)9-5-7-10(8-6-9)13-19(16,17)4-2/h5-8,13H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetate?
ethyl 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetate has a molecular weight of 285.32 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetate is sourced from PubChem (CID 55017437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).