[2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate

C25H26N2O6S — CID 126340605

IUPAC[2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccccc2OS(=O)(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C25H26N2O6S/c1-3-16-32-23-15-14-19(17-24(23)31-4-2)25(28)27-26-18-20-10-8-9-13-22(20)33-34(29,30)21-11-6-5-7-12-21/h5-15,17-18H,3-4,16H2,1-2H3,(H,27,28)/b26-18+
InChIKeyLUYDFGUGJVJNTK-NLRVBDNBSA-N
MW482.56 g/mol
LogP4.41
Rot. Bonds11

About [2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate

[2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate (PubChem CID 126340605) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is [2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
PubChem CID126340605
Molecular FormulaC25H26N2O6S
Molecular Weight482.56 g/mol
Exact Mass482.15
IUPAC Name[2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccccc2OS(=O)(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C25H26N2O6S/c1-3-16-32-23-15-14-19(17-24(23)31-4-2)25(28)27-26-18-20-10-8-9-13-22(20)33-34(29,30)21-11-6-5-7-12-21/h5-15,17-18H,3-4,16H2,1-2H3,(H,27,28)/b26-18+
InChIKeyLUYDFGUGJVJNTK-NLRVBDNBSA-N
XLogP4.41
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.41
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-bromo-2-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 126326869
[2-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126309576
[4-chloro-2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126316420
N-[(E)-[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126337753
3-ethoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 126324746
[2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126318084
[4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126330575
[2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126330922
N-[(2-ethoxyphenyl)methylideneamino]-2-propoxybenzamide
CID 4931430
[4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126331585
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 94851327
[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 126323385

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The IUPAC name of [2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate (CID 126340605) is [2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate is CCCOc1ccc(C(=O)N/N=C/c2ccccc2OS(=O)(=O)c2ccccc2)cc1OCC.
What is the InChIKey of [2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The InChIKey is LUYDFGUGJVJNTK-NLRVBDNBSA-N. The full InChI is InChI=1S/C25H26N2O6S/c1-3-16-32-23-15-14-19(17-24(23)31-4-2)25(28)27-26-18-20-10-8-9-13-22(20)33-34(29,30)21-11-6-5-7-12-21/h5-15,17-18H,3-4,16H2,1-2H3,(H,27,28)/b26-18+.
What are the key properties of [2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
[2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 482.56 g/mol, XLogP of 4.41, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126340605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).