[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

C22H19ClN2O5S — CID 6872797

IUPAC[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H19ClN2O5S/c1-15-3-10-19(11-4-15)31(27,28)30-21-13-16(5-12-20(21)29-2)14-24-25-22(26)17-6-8-18(23)9-7-17/h3-14H,1-2H3,(H,25,26)/b24-14+
InChIKeyAXYAHYYRKZZFRN-ZVHZXABRSA-N
MW458.92 g/mol
LogP4.19
Rot. Bonds7

About [5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 6872797) has the molecular formula C22H19ClN2O5S and a molecular weight of 458.92 g/mol. Its IUPAC name is [5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID6872797
Molecular FormulaC22H19ClN2O5S
Molecular Weight458.92 g/mol
Exact Mass458.07
IUPAC Name[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H19ClN2O5S/c1-15-3-10-19(11-4-15)31(27,28)30-21-13-16(5-12-20(21)29-2)14-24-25-22(26)17-6-8-18(23)9-7-17/h3-14H,1-2H3,(H,25,26)/b24-14+
InChIKeyAXYAHYYRKZZFRN-ZVHZXABRSA-N
XLogP4.19
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 54.19
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)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126316447
[4-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 124540114
[2-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126319610
[5-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 6872865
[2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 3622607
4-[(4-chlorophenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 4586395
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 5225618
[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872606
[2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126340695
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 94851327
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 3738570
[4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6043565

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (CID 6872797) is [5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is COc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is AXYAHYYRKZZFRN-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H19ClN2O5S/c1-15-3-10-19(11-4-15)31(27,28)30-21-13-16(5-12-20(21)29-2)14-24-25-22(26)17-6-8-18(23)9-7-17/h3-14H,1-2H3,(H,25,26)/b24-14+.
What are the key properties of [5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 458.92 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 6872797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).