methyl 4-[[2-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoate

C22H20N2O5S — CID 5343639

IUPACmethyl 4-[[2-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2/C=N/NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20N2O5S/c1-28-22(25)18-13-11-17(12-14-18)16-29-21-10-6-5-7-19(21)15-23-24-30(26,27)20-8-3-2-4-9-20/h2-15,24H,16H2,1H3/b23-15+
InChIKeyGKAPNJNKGHGZTK-HZHRSRAPSA-N
MW424.48 g/mol
LogP3.36
Rot. Bonds8

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

methyl 4-[[2-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoate (PubChem CID 5343639) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is methyl 4-[[2-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoate
PubChem CID5343639
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Namemethyl 4-[[2-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2/C=N/NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20N2O5S/c1-28-22(25)18-13-11-17(12-14-18)16-29-21-10-6-5-7-19(21)15-23-24-30(26,27)20-8-3-2-4-9-20/h2-15,24H,16H2,1H3/b23-15+
InChIKeyGKAPNJNKGHGZTK-HZHRSRAPSA-N
XLogP3.36
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.36
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)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoate (CID 5343639) is methyl 4-[[2-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccccc2/C=N/NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoate?
The InChIKey is GKAPNJNKGHGZTK-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-28-22(25)18-13-11-17(12-14-18)16-29-21-10-6-5-7-19(21)15-23-24-30(26,27)20-8-3-2-4-9-20/h2-15,24H,16H2,1H3/b23-15+.
What are the key properties of methyl 4-[[2-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoate?
methyl 4-[[2-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoate has a molecular weight of 424.48 g/mol, XLogP of 3.36, 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)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 5343639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).