[2-methoxy-5-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate

C22H20N2O6S — CID 6872919

IUPAC[2-methoxy-5-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESCOc1ccc(C(=O)N/N=C/c2ccc(OC)c(OS(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C22H20N2O6S/c1-28-18-11-9-17(10-12-18)22(25)24-23-15-16-8-13-20(29-2)21(14-16)30-31(26,27)19-6-4-3-5-7-19/h3-15H,1-2H3,(H,24,25)/b23-15+
InChIKeyNASDTVQNDYNDGU-HZHRSRAPSA-N
MW440.48 g/mol
LogP3.24
Rot. Bonds8

About [2-methoxy-5-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate

[2-methoxy-5-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate (PubChem CID 6872919) has the molecular formula C22H20N2O6S and a molecular weight of 440.48 g/mol. Its IUPAC name is [2-methoxy-5-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-5-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
PubChem CID6872919
Molecular FormulaC22H20N2O6S
Molecular Weight440.48 g/mol
Exact Mass440.10
IUPAC Name[2-methoxy-5-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESCOc1ccc(C(=O)N/N=C/c2ccc(OC)c(OS(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C22H20N2O6S/c1-28-18-11-9-17(10-12-18)22(25)24-23-15-16-8-13-20(29-2)21(14-16)30-31(26,27)19-6-4-3-5-7-19/h3-15H,1-2H3,(H,24,25)/b23-15+
InChIKeyNASDTVQNDYNDGU-HZHRSRAPSA-N
XLogP3.24
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.24
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)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 6872668
3,4-Dimethoxy-N'-(2-methyl-3-phenyl-2-propenylidene)benzohydrazide
CID 5411894
N-[(E)-cyclohex-3-en-1-ylmethylideneamino]-3,4-dimethoxybenzamide
CID 9667720
4-hydroxy-3-methoxy-N'-[(E)-(3-phenoxyphenyl)methylidene]benzohydrazide
CID 25237444
5-(2-{3-Nitrobenzoyl}carbohydrazonoyl)-2-methoxyphenyl 4-methylbenzenesulfonate
CID 6872864
4-Methoxy-N'-(3-methoxybenzylidene)benzohydrazide
CID 9557013
N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-3,4-dimethoxybenzohydrazide
CID 2323166
1-N,4-N-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 3983721
3,4-Dimethoxy-benzoic acid (2-phenyl-propylidene)-hydrazide
CID 9592728
4-[(E)-(2-benzoylhydrazono)methyl]phenyl (2E)-3-(3,4-dimethoxyphenyl)acrylate
CID 9597004
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-methoxy-N-methylbenzamide
CID 71451779
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 135520017

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The IUPAC name of [2-methoxy-5-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate (CID 6872919) is [2-methoxy-5-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-methoxy-5-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-methoxy-5-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate is COc1ccc(C(=O)N/N=C/c2ccc(OC)c(OS(=O)(=O)c3ccccc3)c2)cc1.
What is the InChIKey of [2-methoxy-5-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The InChIKey is NASDTVQNDYNDGU-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H20N2O6S/c1-28-18-11-9-17(10-12-18)22(25)24-23-15-16-8-13-20(29-2)21(14-16)30-31(26,27)19-6-4-3-5-7-19/h3-15H,1-2H3,(H,24,25)/b23-15+.
What are the key properties of [2-methoxy-5-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
[2-methoxy-5-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 440.48 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 6872919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).