[4-[(E)-[(2,4-dimethoxyphenyl)sulfonylhydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate

C25H26N2O8S — CID 17310903

IUPAC[4-[(E)-[(2,4-dimethoxyphenyl)sulfonylhydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
SMILESCCOc1cc(/C=N/NS(=O)(=O)c2ccc(OC)cc2OC)ccc1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C25H26N2O8S/c1-5-34-22-14-17(6-12-21(22)35-25(28)18-7-9-19(31-2)10-8-18)16-26-27-36(29,30)24-13-11-20(32-3)15-23(24)33-4/h6-16,27H,5H2,1-4H3/b26-16+
InChIKeyNZWFXHZUOJUKNY-WGOQTCKBSA-N
MW514.56 g/mol
LogP3.64
Rot. Bonds11

About [4-[(E)-[(2,4-dimethoxyphenyl)sulfonylhydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate

[4-[(E)-[(2,4-dimethoxyphenyl)sulfonylhydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate (PubChem CID 17310903) has the molecular formula C25H26N2O8S and a molecular weight of 514.56 g/mol. Its IUPAC name is [4-[(E)-[(2,4-dimethoxyphenyl)sulfonylhydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-[(2,4-dimethoxyphenyl)sulfonylhydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
PubChem CID17310903
Molecular FormulaC25H26N2O8S
Molecular Weight514.56 g/mol
Exact Mass514.14
IUPAC Name[4-[(E)-[(2,4-dimethoxyphenyl)sulfonylhydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
SMILESCCOc1cc(/C=N/NS(=O)(=O)c2ccc(OC)cc2OC)ccc1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C25H26N2O8S/c1-5-34-22-14-17(6-12-21(22)35-25(28)18-7-9-19(31-2)10-8-18)16-26-27-36(29,30)24-13-11-20(32-3)15-23(24)33-4/h6-16,27H,5H2,1-4H3/b26-16+
InChIKeyNZWFXHZUOJUKNY-WGOQTCKBSA-N
XLogP3.64
TPSA121.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-ethoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5044572
[4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-propoxybenzoate
CID 6114211
[2-ethoxy-4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6073325
[4-[(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 4187043
[5-[(Z)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 5430747
[2-ethoxy-4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 4089635
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 3763073
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3777566
[2-ethoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3628557
[4-[(E)-[(2,4-dimethoxyphenyl)sulfonylhydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 17310876
[4-[[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 3457911
2,4-dimethoxy-N-[(E)-[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide
CID 17310896

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(2,4-dimethoxyphenyl)sulfonylhydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate?
The IUPAC name of [4-[(E)-[(2,4-dimethoxyphenyl)sulfonylhydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate (CID 17310903) is [4-[(E)-[(2,4-dimethoxyphenyl)sulfonylhydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[(E)-[(2,4-dimethoxyphenyl)sulfonylhydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[(E)-[(2,4-dimethoxyphenyl)sulfonylhydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate is CCOc1cc(/C=N/NS(=O)(=O)c2ccc(OC)cc2OC)ccc1OC(=O)c1ccc(OC)cc1.
What is the InChIKey of [4-[(E)-[(2,4-dimethoxyphenyl)sulfonylhydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate?
The InChIKey is NZWFXHZUOJUKNY-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H26N2O8S/c1-5-34-22-14-17(6-12-21(22)35-25(28)18-7-9-19(31-2)10-8-18)16-26-27-36(29,30)24-13-11-20(32-3)15-23(24)33-4/h6-16,27H,5H2,1-4H3/b26-16+.
What are the key properties of [4-[(E)-[(2,4-dimethoxyphenyl)sulfonylhydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate?
[4-[(E)-[(2,4-dimethoxyphenyl)sulfonylhydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate has a molecular weight of 514.56 g/mol, XLogP of 3.64, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(2,4-dimethoxyphenyl)sulfonylhydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 17310903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).