(E)-4-oxo-4-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]but-2-enoic acid

C18H17N3O6S2 — CID 22786162

IUPAC(E)-4-oxo-4-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]but-2-enoic acid
SMILESNS(=O)(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C18H17N3O6S2/c19-29(26,27)15-7-3-13(4-8-15)21-17(23)11-28-14-5-1-12(2-6-14)20-16(22)9-10-18(24)25/h1-10H,11H2,(H,20,22)(H,21,23)(H,24,25)(H2,19,26,27)/b10-9+
InChIKeyXCKALYODAALGOX-MDZDMXLPSA-N
MW435.48 g/mol
LogP1.64
Rot. Bonds8

About (E)-4-oxo-4-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]but-2-enoic acid

(E)-4-oxo-4-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]but-2-enoic acid (PubChem CID 22786162) has the molecular formula C18H17N3O6S2 and a molecular weight of 435.48 g/mol. Its IUPAC name is (E)-4-oxo-4-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]but-2-enoic acid
PubChem CID22786162
Molecular FormulaC18H17N3O6S2
Molecular Weight435.48 g/mol
Exact Mass435.06
IUPAC Name(E)-4-oxo-4-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]but-2-enoic acid
SMILESNS(=O)(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C18H17N3O6S2/c19-29(26,27)15-7-3-13(4-8-15)21-17(23)11-28-14-5-1-12(2-6-14)20-16(22)9-10-18(24)25/h1-10H,11H2,(H,20,22)(H,21,23)(H,24,25)(H2,19,26,27)/b10-9+
InChIKeyXCKALYODAALGOX-MDZDMXLPSA-N
XLogP1.64
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-oxo-4-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]but-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]-2-phenylacetamide
CID 23094842
(E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786118
(E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786135
2-naphthalen-2-ylsulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 2225782
(E)-4-[4-[2-(2-carbamoylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786166
(E)-4-[4-(2-methoxy-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid
CID 22784594
(E)-4-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786142
(E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22785047
(Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid
CID 92856125
4-phenylsulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 12954886
(E)-4-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786149
(E)-4-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22785050

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]but-2-enoic acid (CID 22786162) is (E)-4-oxo-4-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]but-2-enoic acid is NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of (E)-4-oxo-4-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]but-2-enoic acid?
The InChIKey is XCKALYODAALGOX-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H17N3O6S2/c19-29(26,27)15-7-3-13(4-8-15)21-17(23)11-28-14-5-1-12(2-6-14)20-16(22)9-10-18(24)25/h1-10H,11H2,(H,20,22)(H,21,23)(H,24,25)(H2,19,26,27)/b10-9+.
What are the key properties of (E)-4-oxo-4-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]but-2-enoic acid?
(E)-4-oxo-4-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]but-2-enoic acid has a molecular weight of 435.48 g/mol, XLogP of 1.64, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]but-2-enoic acid is sourced from PubChem (CID 22786162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).