[5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate

C22H20N2O5S — CID 6872737

IUPAC[5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate
SMILESCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C22H20N2O5S/c1-16-8-11-18(12-9-16)22(25)29-21-14-17(10-13-20(21)28-2)15-23-24-30(26,27)19-6-4-3-5-7-19/h3-15,24H,1-2H3/b23-15+
InChIKeyINGRJUJUHNUPNM-HZHRSRAPSA-N
MW424.48 g/mol
LogP3.54
Rot. Bonds7

About [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate

[5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate (PubChem CID 6872737) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate
PubChem CID6872737
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name[5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate
SMILESCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C22H20N2O5S/c1-16-8-11-18(12-9-16)22(25)29-21-14-17(10-13-20(21)28-2)15-23-24-30(26,27)19-6-4-3-5-7-19/h3-15,24H,1-2H3/b23-15+
InChIKeyINGRJUJUHNUPNM-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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Related Compounds

[5-[(Z)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 5430747
[4-[(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4017016
[4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5439954
[2-methoxy-4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 2171015
[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 6908577
[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3352220
[4-[(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2692698
[2-methoxy-4-[[(4-methylphenyl)hydrazinylidene]methyl]phenyl] benzoate
CID 110840980
[4-[(E)-[(2-methoxy-5-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] benzoate
CID 110518046
[4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-propoxybenzoate
CID 6114211
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 5415311
[1-[(benzenesulfonylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3330292

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate?
The IUPAC name of [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate (CID 6872737) is [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate.
What is the SMILES notation for [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate?
The canonical SMILES for [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate is COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate?
The InChIKey is INGRJUJUHNUPNM-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-16-8-11-18(12-9-16)22(25)29-21-14-17(10-13-20(21)28-2)15-23-24-30(26,27)19-6-4-3-5-7-19/h3-15,24H,1-2H3/b23-15+.
What are the key properties of [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate?
[5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate 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 [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 6872737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).