[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate

C23H22N2O5S — CID 94851327

IUPAC[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=N\NC(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H22N2O5S/c1-3-29-22-15-18(16-24-25-23(26)19-7-5-4-6-8-19)11-14-21(22)30-31(27,28)20-12-9-17(2)10-13-20/h4-16H,3H2,1-2H3,(H,25,26)/b24-16-
InChIKeyBMERWKQRBVEUME-JLPGSUDCSA-N
MW438.51 g/mol
LogP3.93
Rot. Bonds8

About [4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate

[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 94851327) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is [4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
PubChem CID94851327
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=N\NC(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H22N2O5S/c1-3-29-22-15-18(16-24-25-23(26)19-7-5-4-6-8-19)11-14-21(22)30-31(27,28)20-12-9-17(2)10-13-20/h4-16H,3H2,1-2H3,(H,25,26)/b24-16-
InChIKeyBMERWKQRBVEUME-JLPGSUDCSA-N
XLogP3.93
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzenesulfonate
CID 126084449
[2-ethoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4105053
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 3544367
[5-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 6872865
[2-ethoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4218556
[4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126331585
[2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126330922
[4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126316447
[2-ethoxy-4-(hydroxyiminomethyl)phenyl] 4-methylbenzenesulfonate
CID 2288717
[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872797
[2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 162787088

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate (CID 94851327) is [4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate is CCOc1cc(/C=N\NC(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is BMERWKQRBVEUME-JLPGSUDCSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-3-29-22-15-18(16-24-25-23(26)19-7-5-4-6-8-19)11-14-21(22)30-31(27,28)20-12-9-17(2)10-13-20/h4-16H,3H2,1-2H3,(H,25,26)/b24-16-.
What are the key properties of [4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate?
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 438.51 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 94851327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).