methyl 4-[[2-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoate

C23H22N2O5S — CID 6898403

IUPACmethyl 4-[[2-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H22N2O5S/c1-17-7-13-21(14-8-17)31(27,28)25-24-15-20-5-3-4-6-22(20)30-16-18-9-11-19(12-10-18)23(26)29-2/h3-15,25H,16H2,1-2H3/b24-15+
InChIKeyUGRIMCNUPOCOQM-BUVRLJJBSA-N
MW438.51 g/mol
LogP3.67
Rot. Bonds8

About methyl 4-[[2-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoate

methyl 4-[[2-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoate (PubChem CID 6898403) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is methyl 4-[[2-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoate
PubChem CID6898403
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Namemethyl 4-[[2-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H22N2O5S/c1-17-7-13-21(14-8-17)31(27,28)25-24-15-20-5-3-4-6-22(20)30-16-18-9-11-19(12-10-18)23(26)29-2/h3-15,25H,16H2,1-2H3/b24-15+
InChIKeyUGRIMCNUPOCOQM-BUVRLJJBSA-N
XLogP3.67
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.67
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoate (CID 6898403) is methyl 4-[[2-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccccc2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoate?
The InChIKey is UGRIMCNUPOCOQM-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-17-7-13-21(14-8-17)31(27,28)25-24-15-20-5-3-4-6-22(20)30-16-18-9-11-19(12-10-18)23(26)29-2/h3-15,25H,16H2,1-2H3/b24-15+.
What are the key properties of methyl 4-[[2-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoate?
methyl 4-[[2-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoate has a molecular weight of 438.51 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 6898403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).