[2-oxo-2-(4-sulfamoylanilino)ethyl] but-2-enoate

C12H14N2O5S — CID 3457190

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] but-2-enoate
SMILESCC=CC(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H14N2O5S/c1-2-3-12(16)19-8-11(15)14-9-4-6-10(7-5-9)20(13,17)18/h2-7H,8H2,1H3,(H,14,15)(H2,13,17,18)
InChIKeyZRIYDYLJGQALNU-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.39
Rot. Bonds5

About [2-oxo-2-(4-sulfamoylanilino)ethyl] but-2-enoate

[2-oxo-2-(4-sulfamoylanilino)ethyl] but-2-enoate (PubChem CID 3457190) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] but-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] but-2-enoate
PubChem CID3457190
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] but-2-enoate
SMILESCC=CC(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H14N2O5S/c1-2-3-12(16)19-8-11(15)14-9-4-6-10(7-5-9)20(13,17)18/h2-7H,8H2,1H3,(H,14,15)(H2,13,17,18)
InChIKeyZRIYDYLJGQALNU-UHFFFAOYSA-N
XLogP0.39
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7981216
[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl] (E)-but-2-enoate
CID 9080876
[2-(3-bromo-4-methylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7699265
2-[(2-methylpropan-2-yl)oxy]-N-(4-sulfamoylphenyl)acetamide
CID 112602943
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618300
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-methoxybenzoate
CID 2510265
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-but-2-enoate
CID 7981079
[2-(3-fluoroanilino)-2-oxoethyl] but-2-enoate
CID 5254570
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-methyl-2-phenylpropanoate
CID 7984597
2-(3-methylphenoxy)-N-(4-sulfamoylphenyl)acetamide
CID 675979
methyl 4-oxo-4-(4-sulfamoylanilino)butanoate
CID 721949
bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate
CID 9010738

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] but-2-enoate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] but-2-enoate (CID 3457190) is [2-oxo-2-(4-sulfamoylanilino)ethyl] but-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] but-2-enoate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] but-2-enoate is CC=CC(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] but-2-enoate?
The InChIKey is ZRIYDYLJGQALNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-2-3-12(16)19-8-11(15)14-9-4-6-10(7-5-9)20(13,17)18/h2-7H,8H2,1H3,(H,14,15)(H2,13,17,18).
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] but-2-enoate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] but-2-enoate has a molecular weight of 298.32 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] but-2-enoate is sourced from PubChem (CID 3457190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).