[2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] benzoate

C22H20N2O5S — CID 6872715

IUPAC[2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] benzoate
SMILESCOc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC(=O)c1ccccc1
InChIInChI=1S/C22H20N2O5S/c1-16-8-11-19(12-9-16)30(26,27)24-23-15-17-10-13-20(28-2)21(14-17)29-22(25)18-6-4-3-5-7-18/h3-15,24H,1-2H3/b23-15+
InChIKeyWUCYMUBDBVXQDU-HZHRSRAPSA-N
MW424.48 g/mol
LogP3.54
Rot. Bonds7

About [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] benzoate

[2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] benzoate (PubChem CID 6872715) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] benzoate
PubChem CID6872715
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name[2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] benzoate
SMILESCOc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC(=O)c1ccccc1
InChIInChI=1S/C22H20N2O5S/c1-16-8-11-19(12-9-16)30(26,27)24-23-15-17-10-13-20(28-2)21(14-17)29-22(25)18-6-4-3-5-7-18/h3-15,24H,1-2H3/b23-15+
InChIKeyWUCYMUBDBVXQDU-HZHRSRAPSA-N
XLogP3.54
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.54
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': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] benzoate (CID 6872715) is [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] benzoate is COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC(=O)c1ccccc1.
What is the InChIKey of [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is WUCYMUBDBVXQDU-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-16-8-11-19(12-9-16)30(26,27)24-23-15-17-10-13-20(28-2)21(14-17)29-22(25)18-6-4-3-5-7-18/h3-15,24H,1-2H3/b23-15+.
What are the key properties of [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] benzoate?
[2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 424.48 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 6872715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).