5-(2,4-dichlorophenoxy)-2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid

C18H15Cl2NO8S — CID 168568213

IUPAC5-(2,4-dichlorophenoxy)-2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid
SMILESCOC(=O)/C=C(/Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1S(=O)(=O)O)C(=O)OC
InChIInChI=1S/C18H15Cl2NO8S/c1-27-17(22)9-14(18(23)28-2)21-13-5-4-11(8-16(13)30(24,25)26)29-15-6-3-10(19)7-12(15)20/h3-9,21H,1-2H3,(H,24,25,26)/b14-9+
InChIKeyOPQGYRMYNBJUNG-NTEUORMPSA-N
MW476.29 g/mol
LogP3.67
Rot. Bonds7

About 5-(2,4-dichlorophenoxy)-2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid

5-(2,4-dichlorophenoxy)-2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid (PubChem CID 168568213) has the molecular formula C18H15Cl2NO8S and a molecular weight of 476.29 g/mol. Its IUPAC name is 5-(2,4-dichlorophenoxy)-2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name5-(2,4-dichlorophenoxy)-2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid
PubChem CID168568213
Molecular FormulaC18H15Cl2NO8S
Molecular Weight476.29 g/mol
Exact Mass474.99
IUPAC Name5-(2,4-dichlorophenoxy)-2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid
SMILESCOC(=O)/C=C(/Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1S(=O)(=O)O)C(=O)OC
InChIInChI=1S/C18H15Cl2NO8S/c1-27-17(22)9-14(18(23)28-2)21-13-5-4-11(8-16(13)30(24,25)26)29-15-6-3-10(19)7-12(15)20/h3-9,21H,1-2H3,(H,24,25,26)/b14-9+
InChIKeyOPQGYRMYNBJUNG-NTEUORMPSA-N
XLogP3.67
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.29
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-(2,4-dichlorophenoxy)-2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid with MolForge

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Related Compounds

2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid
CID 168568121
dimethyl (E)-2-[4-(2-chlorophenoxy)anilino]but-2-enedioate
CID 168566601
dimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate
CID 168569734
dimethyl (E)-2-[5-chloro-2-(dimethylcarbamoyl)anilino]but-2-enedioate
CID 168566085
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-(3-bromo-2,4-dichloroanilino)but-2-enedioate
CID 168567246
dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
CID 168568946
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
dimethyl (E)-2-(2-sulfamoylanilino)but-2-enedioate
CID 13001549
dimethyl (E)-2-[4-chloro-2-(piperidine-1-carbonyl)anilino]but-2-enedioate
CID 168569953
dimethyl (E)-2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]but-2-enedioate
CID 168566063
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid
CID 168569978

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenoxy)-2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 5-(2,4-dichlorophenoxy)-2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid (CID 168568213) is 5-(2,4-dichlorophenoxy)-2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 5-(2,4-dichlorophenoxy)-2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 5-(2,4-dichlorophenoxy)-2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid is COC(=O)/C=C(/Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1S(=O)(=O)O)C(=O)OC.
What is the InChIKey of 5-(2,4-dichlorophenoxy)-2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid?
The InChIKey is OPQGYRMYNBJUNG-NTEUORMPSA-N. The full InChI is InChI=1S/C18H15Cl2NO8S/c1-27-17(22)9-14(18(23)28-2)21-13-5-4-11(8-16(13)30(24,25)26)29-15-6-3-10(19)7-12(15)20/h3-9,21H,1-2H3,(H,24,25,26)/b14-9+.
What are the key properties of 5-(2,4-dichlorophenoxy)-2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid?
5-(2,4-dichlorophenoxy)-2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid has a molecular weight of 476.29 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenoxy)-2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 168568213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).