ethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate

C14H19NO5S — CID 30179824

IUPACethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C14H19NO5S/c1-3-20-14(17)10-9-13(16)15-11-5-7-12(8-6-11)21(18,19)4-2/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyHULOZMWUWNLICV-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.76
Rot. Bonds7

About ethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate

ethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate (PubChem CID 30179824) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is ethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate
PubChem CID30179824
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Nameethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C14H19NO5S/c1-3-20-14(17)10-9-13(16)15-11-5-7-12(8-6-11)21(18,19)4-2/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyHULOZMWUWNLICV-UHFFFAOYSA-N
XLogP1.76
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-ethylsulfonylanilino)-4-oxobutanoic acid
CID 54867875
ethyl 4-(4-ethylanilino)-4-oxobutanoate
CID 60636835
4-amino-N-(4-ethylsulfonylphenyl)butanamide
CID 43704501
ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate
CID 9179743
ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate
CID 17193984
methyl 4-oxo-4-(4-sulfamoylanilino)butanoate
CID 721949
ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate
CID 60637740
ethyl 3-(4-ethylsulfonylphenyl)propanoate
CID 71283935
ethyl 4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoate
CID 82706361
ethyl 4-oxo-4-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
CID 9089335
N-(4-ethylsulfonylphenyl)-4-(methylamino)butanamide
CID 60842770
diethyl (3S)-3-[4-(4-methoxyanilino)-4-oxobutanoyl]-4-oxoheptanedioate
CID 124632181

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate?
The IUPAC name of ethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate (CID 30179824) is ethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)CC)cc1.
What is the InChIKey of ethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate?
The InChIKey is HULOZMWUWNLICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-3-20-14(17)10-9-13(16)15-11-5-7-12(8-6-11)21(18,19)4-2/h5-8H,3-4,9-10H2,1-2H3,(H,15,16).
What are the key properties of ethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate?
ethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate has a molecular weight of 313.38 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate is sourced from PubChem (CID 30179824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).