4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]but-2-enoic acid

C12H14N2O5S — CID 4548807

IUPAC4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]but-2-enoic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=O)C=CC(=O)O)cc1
InChIInChI=1S/C12H14N2O5S/c13-20(18,19)10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-6H,7-8H2,(H,14,15)(H,16,17)(H2,13,18,19)
InChIKeyJANQTFLUAWGHLA-UHFFFAOYSA-N
MW298.32 g/mol
LogP-0.37
Rot. Bonds6

About 4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]but-2-enoic acid

4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]but-2-enoic acid (PubChem CID 4548807) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]but-2-enoic acid
PubChem CID4548807
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]but-2-enoic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=O)C=CC(=O)O)cc1
InChIInChI=1S/C12H14N2O5S/c13-20(18,19)10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-6H,7-8H2,(H,14,15)(H,16,17)(H2,13,18,19)
InChIKeyJANQTFLUAWGHLA-UHFFFAOYSA-N
XLogP-0.37
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(4-sulfamoylphenyl)ethyl]but-2-enamide
CID 23320209
(E)-3-(2-bromophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 9165843
4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 71379311
(Z)-4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 91975323
(E)-3-(2-chlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 1346266
(E)-4-[2-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid
CID 115177285
3-(2-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 1309696
N-[2-(4-hydroxyphenyl)ethyl]-N'-[2-(4-sulfamoylphenyl)ethyl]oxamide
CID 108503154
2-(4-sulfamoylphenyl)ethylcarbamodithioic acid
CID 82593514
3-amino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 10707262
(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 9080575
1-(4-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 118398414

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]but-2-enoic acid?
The IUPAC name of 4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]but-2-enoic acid (CID 4548807) is 4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]but-2-enoic acid?
The canonical SMILES for 4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]but-2-enoic acid is NS(=O)(=O)c1ccc(CCNC(=O)C=CC(=O)O)cc1.
What is the InChIKey of 4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]but-2-enoic acid?
The InChIKey is JANQTFLUAWGHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c13-20(18,19)10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-6H,7-8H2,(H,14,15)(H,16,17)(H2,13,18,19).
What are the key properties of 4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]but-2-enoic acid?
4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]but-2-enoic acid has a molecular weight of 298.32 g/mol, XLogP of -0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 4548807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).