[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

C21H20N2O6S2 — CID 6894276

IUPAC[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20N2O6S2/c1-16-8-11-19(12-9-16)31(26,27)29-20-13-10-17(14-21(20)28-2)15-22-23-30(24,25)18-6-4-3-5-7-18/h3-15,23H,1-2H3/b22-15+
InChIKeyBQVBELHRRMPXBA-PXLXIMEGSA-N
MW460.53 g/mol
LogP3.08
Rot. Bonds8

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

[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 6894276) has the molecular formula C21H20N2O6S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID6894276
Molecular FormulaC21H20N2O6S2
Molecular Weight460.53 g/mol
Exact Mass460.08
IUPAC Name[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20N2O6S2/c1-16-8-11-19(12-9-16)31(26,27)29-20-13-10-17(14-21(20)28-2)15-22-23-30(24,25)18-6-4-3-5-7-18/h3-15,23H,1-2H3/b22-15+
InChIKeyBQVBELHRRMPXBA-PXLXIMEGSA-N
XLogP3.08
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (CID 6894276) is [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is BQVBELHRRMPXBA-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H20N2O6S2/c1-16-8-11-19(12-9-16)31(26,27)29-20-13-10-17(14-21(20)28-2)15-22-23-30(24,25)18-6-4-3-5-7-18/h3-15,23H,1-2H3/b22-15+.
What are the key properties of [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 460.53 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 6894276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).