(Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid

C20H16N2O8S — CID 92856125

IUPAC(Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C20H16N2O8S/c23-17(9-11-19(25)26)21-13-1-5-15(6-2-13)31(29,30)16-7-3-14(4-8-16)22-18(24)10-12-20(27)28/h1-12H,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/b11-9-,12-10+
InChIKeyNDVQFCYOAORVKK-DSOJMZEYSA-N
MW444.42 g/mol
LogP1.68
Rot. Bonds8

About (Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid

(Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid (PubChem CID 92856125) has the molecular formula C20H16N2O8S and a molecular weight of 444.42 g/mol. Its IUPAC name is (Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid
PubChem CID92856125
Molecular FormulaC20H16N2O8S
Molecular Weight444.42 g/mol
Exact Mass444.06
IUPAC Name(Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C20H16N2O8S/c23-17(9-11-19(25)26)21-13-1-5-15(6-2-13)31(29,30)16-7-3-14(4-8-16)22-18(24)10-12-20(27)28/h1-12H,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/b11-9-,12-10+
InChIKeyNDVQFCYOAORVKK-DSOJMZEYSA-N
XLogP1.68
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-[4-(phenylsulfamoyl)anilino]but-2-enoic acid
CID 927105
(Z)-4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoic acid
CID 2265448
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
CID 70007709
4-[4-[bis(prop-2-enyl)sulfamoyl]anilino]-4-oxobut-2-enoic acid
CID 4778328
1-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylbenzene
CID 163966519
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
(Z)-4-[4-[hydroxy(trifluoromethylsulfonyl)sulfamoyl]anilino]-4-oxobut-2-enoic acid
CID 162609504
(Z)-4-(4-morpholin-4-ylsulfonylanilino)-4-oxobut-2-enoic acid
CID 2144801
4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid
CID 126969715
sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride
CID 173448641

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid (CID 92856125) is (Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of (Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid?
The InChIKey is NDVQFCYOAORVKK-DSOJMZEYSA-N. The full InChI is InChI=1S/C20H16N2O8S/c23-17(9-11-19(25)26)21-13-1-5-15(6-2-13)31(29,30)16-7-3-14(4-8-16)22-18(24)10-12-20(27)28/h1-12H,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/b11-9-,12-10+.
What are the key properties of (Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid?
(Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid has a molecular weight of 444.42 g/mol, XLogP of 1.68, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 92856125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).