3-[[(3E)-3-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-4-oxopent-1-en-2-yl]amino]benzenesulfonic acid

C21H21N3O8S — CID 89357611

IUPAC3-[[(3E)-3-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-4-oxopent-1-en-2-yl]amino]benzenesulfonic acid
SMILESC=C(Nc1cccc(S(=O)(=O)O)c1)/C(=N\Nc1cc(C(=O)OC)ccc1C(=O)OC)C(C)=O
InChIInChI=1S/C21H21N3O8S/c1-12(22-15-6-5-7-16(11-15)33(28,29)30)19(13(2)25)24-23-18-10-14(20(26)31-3)8-9-17(18)21(27)32-4/h5-11,22-23H,1H2,2-4H3,(H,28,29,30)/b24-19+
InChIKeyAQPOYKKJUXBLSI-LYBHJNIJSA-N
MW475.48 g/mol
LogP2.49
Rot. Bonds9

About 3-[[(3E)-3-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-4-oxopent-1-en-2-yl]amino]benzenesulfonic acid

3-[[(3E)-3-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-4-oxopent-1-en-2-yl]amino]benzenesulfonic acid (PubChem CID 89357611) has the molecular formula C21H21N3O8S and a molecular weight of 475.48 g/mol. Its IUPAC name is 3-[[(3E)-3-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-4-oxopent-1-en-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[(3E)-3-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-4-oxopent-1-en-2-yl]amino]benzenesulfonic acid
PubChem CID89357611
Molecular FormulaC21H21N3O8S
Molecular Weight475.48 g/mol
Exact Mass475.10
IUPAC Name3-[[(3E)-3-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-4-oxopent-1-en-2-yl]amino]benzenesulfonic acid
SMILESC=C(Nc1cccc(S(=O)(=O)O)c1)/C(=N\Nc1cc(C(=O)OC)ccc1C(=O)OC)C(C)=O
InChIInChI=1S/C21H21N3O8S/c1-12(22-15-6-5-7-16(11-15)33(28,29)30)19(13(2)25)24-23-18-10-14(20(26)31-3)8-9-17(18)21(27)32-4/h5-11,22-23H,1H2,2-4H3,(H,28,29,30)/b24-19+
InChIKeyAQPOYKKJUXBLSI-LYBHJNIJSA-N
XLogP2.49
TPSA160.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[(2Z)-2-[1-[4-[[(2Z)-2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]-4-methoxycarbonylbenzoic acid
CID 88947659
dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]-3-chloroanilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]benzene-1,4-dicarboxylate
CID 73197731
2-acetamido-4-methoxycarbonylbenzoic acid
CID 131862461
dimethyl 2-[[2-(3-methylsulfanylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108520101
dimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate
CID 108501394
dimethyl 2-[[3-(propanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate
CID 17309543
dimethyl 2-[(3,4-dimethylphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 46859737
dimethyl 2-[(3-acetamido-4-methoxyphenyl)sulfonylamino]benzene-1,4-dicarboxylate
CID 92510603
2-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoic acid
CID 7209741
3-methoxycarbonylbenzenesulfonic acid;tetraphenylphosphanium
CID 87593722
dimethyl 2-[(3,4-dimethylbenzoyl)amino]benzene-1,4-dicarboxylate
CID 4228000
methyl 3-[(2-methylsulfonylacetyl)amino]benzoate
CID 61344209

Frequently Asked Questions

What is the IUPAC name of 3-[[(3E)-3-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-4-oxopent-1-en-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[(3E)-3-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-4-oxopent-1-en-2-yl]amino]benzenesulfonic acid (CID 89357611) is 3-[[(3E)-3-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-4-oxopent-1-en-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[(3E)-3-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-4-oxopent-1-en-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[(3E)-3-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-4-oxopent-1-en-2-yl]amino]benzenesulfonic acid is C=C(Nc1cccc(S(=O)(=O)O)c1)/C(=N\Nc1cc(C(=O)OC)ccc1C(=O)OC)C(C)=O.
What is the InChIKey of 3-[[(3E)-3-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-4-oxopent-1-en-2-yl]amino]benzenesulfonic acid?
The InChIKey is AQPOYKKJUXBLSI-LYBHJNIJSA-N. The full InChI is InChI=1S/C21H21N3O8S/c1-12(22-15-6-5-7-16(11-15)33(28,29)30)19(13(2)25)24-23-18-10-14(20(26)31-3)8-9-17(18)21(27)32-4/h5-11,22-23H,1H2,2-4H3,(H,28,29,30)/b24-19+.
What are the key properties of 3-[[(3E)-3-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-4-oxopent-1-en-2-yl]amino]benzenesulfonic acid?
3-[[(3E)-3-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-4-oxopent-1-en-2-yl]amino]benzenesulfonic acid has a molecular weight of 475.48 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3E)-3-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-4-oxopent-1-en-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 89357611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).