[4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzenesulfonate

C23H19N3O5S — CID 126084449

IUPAC[4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzenesulfonate
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(C#N)cc2)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19N3O5S/c1-2-30-22-14-18(16-25-26-23(27)19-11-8-17(15-24)9-12-19)10-13-21(22)31-32(28,29)20-6-4-3-5-7-20/h3-14,16H,2H2,1H3,(H,26,27)/b25-16-
InChIKeyGURIEUYEAOKIPF-XYGWBWBKSA-N
MW449.49 g/mol
LogP3.49
Rot. Bonds8

About [4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzenesulfonate

[4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzenesulfonate (PubChem CID 126084449) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is [4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzenesulfonate
PubChem CID126084449
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC Name[4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzenesulfonate
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(C#N)cc2)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19N3O5S/c1-2-30-22-14-18(16-25-26-23(27)19-11-8-17(15-24)9-12-19)10-13-21(22)31-32(28,29)20-6-4-3-5-7-20/h3-14,16H,2H2,1H3,(H,26,27)/b25-16-
InChIKeyGURIEUYEAOKIPF-XYGWBWBKSA-N
XLogP3.49
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126330575
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 94851327
[4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126331585
[5-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 6872865
[4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126316447
(4-cyano-2-ethoxyphenyl) benzenesulfonate
CID 51169709
[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 126323385
[4-bromo-2-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 126326869
[2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 126340605
[2,6-dichloro-4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 126308395
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzenesulfonate
CID 3740486
[2-ethoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4105053

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzenesulfonate?
The IUPAC name of [4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzenesulfonate (CID 126084449) is [4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzenesulfonate.
What is the SMILES notation for [4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzenesulfonate?
The canonical SMILES for [4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzenesulfonate is CCOc1cc(/C=N\NC(=O)c2ccc(C#N)cc2)ccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzenesulfonate?
The InChIKey is GURIEUYEAOKIPF-XYGWBWBKSA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-2-30-22-14-18(16-25-26-23(27)19-11-8-17(15-24)9-12-19)10-13-21(22)31-32(28,29)20-6-4-3-5-7-20/h3-14,16H,2H2,1H3,(H,26,27)/b25-16-.
What are the key properties of [4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzenesulfonate?
[4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzenesulfonate has a molecular weight of 449.49 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzenesulfonate is sourced from PubChem (CID 126084449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).