[4-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate

C21H18N2O5S — CID 6872668

IUPAC[4-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18N2O5S/c1-27-20-14-16(15-22-23-21(24)17-8-4-2-5-9-17)12-13-19(20)28-29(25,26)18-10-6-3-7-11-18/h2-15H,1H3,(H,23,24)/b22-15+
InChIKeyNJYCXCXKGCXKMB-PXLXIMEGSA-N
MW410.45 g/mol
LogP3.23
Rot. Bonds7

About [4-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate

[4-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate (PubChem CID 6872668) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is [4-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate
PubChem CID6872668
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name[4-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18N2O5S/c1-27-20-14-16(15-22-23-21(24)17-8-4-2-5-9-17)12-13-19(20)28-29(25,26)18-10-6-3-7-11-18/h2-15H,1H3,(H,23,24)/b22-15+
InChIKeyNJYCXCXKGCXKMB-PXLXIMEGSA-N
XLogP3.23
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.23
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

3,4-Dimethoxy-N'-(2-methyl-3-phenyl-2-propenylidene)benzohydrazide
CID 5411894
[2-methoxy-6-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 6872610
5-(2-{3-Nitrobenzoyl}carbohydrazonoyl)-2-methoxyphenyl 4-methylbenzenesulfonate
CID 6872864
[2-methoxy-5-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 6872919
2-methoxy-5-{(E)-[2-(phenylsulfonyl)hydrazinylidene]methyl}phenyl benzoate
CID 9664315
1-N,4-N-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 3983721
N'-(3-hydroxy-4-methoxybenzylidene)[1,1'-biphenyl]-4-carbohydrazide
CID 6868971
N'-(3,4,5-trimethoxybenzylidene)[1,1'-biphenyl]-4-carbohydrazide
CID 6870899
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 6892809
N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 6901217
4-[(E)-(2-benzoylhydrazono)methyl]phenyl (2E)-3-(3,4-dimethoxyphenyl)acrylate
CID 9597004
N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 16555854

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate?
The IUPAC name of [4-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate (CID 6872668) is [4-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate.
What is the SMILES notation for [4-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate?
The canonical SMILES for [4-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate is COc1cc(/C=N/NC(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate?
The InChIKey is NJYCXCXKGCXKMB-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-27-20-14-16(15-22-23-21(24)17-8-4-2-5-9-17)12-13-19(20)28-29(25,26)18-10-6-3-7-11-18/h2-15H,1H3,(H,23,24)/b22-15+.
What are the key properties of [4-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate?
[4-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate has a molecular weight of 410.45 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate is sourced from PubChem (CID 6872668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).