(E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid

C12H13NO5S — CID 54868479

IUPAC(E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid
SMILESCCS(=O)(=O)c1ccccc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H13NO5S/c1-2-19(17,18)10-6-4-3-5-9(10)13-11(14)7-8-12(15)16/h3-8H,2H2,1H3,(H,13,14)(H,15,16)/b8-7+
InChIKeyZXWCIRMECHRSGS-BQYQJAHWSA-N
MW283.31 g/mol
LogP1.06
Rot. Bonds5

About (E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid

(E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid (PubChem CID 54868479) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is (E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid
PubChem CID54868479
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Name(E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid
SMILESCCS(=O)(=O)c1ccccc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H13NO5S/c1-2-19(17,18)10-6-4-3-5-9(10)13-11(14)7-8-12(15)16/h3-8H,2H2,1H3,(H,13,14)(H,15,16)/b8-7+
InChIKeyZXWCIRMECHRSGS-BQYQJAHWSA-N
XLogP1.06
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-(2-sulfoanilino)but-2-enoic acid
CID 54030607
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
(E)-3-(3,5-dimethoxyphenyl)-N-(2-ethylsulfonylphenyl)prop-2-enamide
CID 55612956
(Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid
CID 6364927
4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
CID 1068901
3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid
CID 114898053
4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid
CID 54218562
(Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid
CID 70492143
(E)-4-[2-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17151177
(E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid
CID 60940677
(E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid
CID 54868087
2-bromo-N-(2-ethylsulfonylphenyl)butanamide
CID 62856138

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid (CID 54868479) is (E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid is CCS(=O)(=O)c1ccccc1NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid?
The InChIKey is ZXWCIRMECHRSGS-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-2-19(17,18)10-6-4-3-5-9(10)13-11(14)7-8-12(15)16/h3-8H,2H2,1H3,(H,13,14)(H,15,16)/b8-7+.
What are the key properties of (E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid?
(E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid has a molecular weight of 283.31 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 54868479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).