4-(4-ethylsulfonylanilino)-4-oxobutanoic acid

C12H15NO5S — CID 54867875

IUPAC4-(4-ethylsulfonylanilino)-4-oxobutanoic acid
SMILESCCS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C12H15NO5S/c1-2-19(17,18)10-5-3-9(4-6-10)13-11(14)7-8-12(15)16/h3-6H,2,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyHCUBIKKSWCIEEK-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.28
Rot. Bonds6

About 4-(4-ethylsulfonylanilino)-4-oxobutanoic acid

4-(4-ethylsulfonylanilino)-4-oxobutanoic acid (PubChem CID 54867875) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-(4-ethylsulfonylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-ethylsulfonylanilino)-4-oxobutanoic acid
PubChem CID54867875
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name4-(4-ethylsulfonylanilino)-4-oxobutanoic acid
SMILESCCS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C12H15NO5S/c1-2-19(17,18)10-5-3-9(4-6-10)13-11(14)7-8-12(15)16/h3-6H,2,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyHCUBIKKSWCIEEK-UHFFFAOYSA-N
XLogP1.28
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(ethylsulfamoyl)anilino]-4-oxobutanoic acid
CID 60941281
ethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate
CID 30179824
4-amino-N-(4-ethylsulfonylphenyl)butanamide
CID 43704501
4-[4-[[4-(3-carboxypropanoylamino)phenyl]sulfonylamino]anilino]-4-oxobutanoic acid
CID 7364162
N-(4-ethylsulfonylphenyl)-4-(methylamino)butanamide
CID 60842770
4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid
CID 18877617
5-(4-methylsulfonylanilino)-5-oxopentanoic acid
CID 43397158
4-[4-(diethylamino)anilino]-4-oxobutanoic acid
CID 722023
2-(tert-butylamino)-N-(4-ethylsulfonylphenyl)acetamide
CID 78923640
4-[4-[(4-fluorophenyl)sulfamoyl]anilino]-4-oxobutanoic acid
CID 1010683
5-[4-(ethylsulfamoyl)anilino]-5-oxopentanoic acid
CID 60941283
4-(4-tert-butylanilino)-4-oxobutanoic acid
CID 670635

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylsulfonylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-ethylsulfonylanilino)-4-oxobutanoic acid (CID 54867875) is 4-(4-ethylsulfonylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-ethylsulfonylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-ethylsulfonylanilino)-4-oxobutanoic acid is CCS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-(4-ethylsulfonylanilino)-4-oxobutanoic acid?
The InChIKey is HCUBIKKSWCIEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-2-19(17,18)10-5-3-9(4-6-10)13-11(14)7-8-12(15)16/h3-6H,2,7-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-(4-ethylsulfonylanilino)-4-oxobutanoic acid?
4-(4-ethylsulfonylanilino)-4-oxobutanoic acid has a molecular weight of 285.32 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylsulfonylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 54867875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).