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

C21H20N2O6S2 — CID 6872563

IUPAC[5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20N2O6S2/c1-16-8-11-19(12-9-16)31(26,27)29-21-14-17(10-13-20(21)28-2)15-22-23-30(24,25)18-6-4-3-5-7-18/h3-15,23H,1-2H3/b22-15+
InChIKeyXZULNEDOCUVOJD-PXLXIMEGSA-N
MW460.53 g/mol
LogP3.08
Rot. Bonds8

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

[5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 6872563) has the molecular formula C21H20N2O6S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID6872563
Molecular FormulaC21H20N2O6S2
Molecular Weight460.53 g/mol
Exact Mass460.08
IUPAC Name[5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20N2O6S2/c1-16-8-11-19(12-9-16)31(26,27)29-21-14-17(10-13-20(21)28-2)15-22-23-30(24,25)18-6-4-3-5-7-18/h3-15,23H,1-2H3/b22-15+
InChIKeyXZULNEDOCUVOJD-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 [5-[(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

Related Compounds

N'-(4-Methoxybenzylidene)-4-methylbenzenesulfonohydrazide
CID 5331359
N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]benzenesulfonohydrazide
CID 5350534
N'-(4-ethoxy-3-methoxybenzylidene)-4-methylbenzenesulfonohydrazide
CID 6871474
N'-[(Z)-1,3-benzodioxol-5-ylmethylidene]-2,4-dimethylbenzenesulfonohydrazide
CID 25237236
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-fluorobenzenesulfonamide
CID 56642872
2-Ethoxy-4-[2-(phenylsulfonyl)carbohydrazonoyl]phenyl 4-methylbenzenesulfonate
CID 6872794
2-Methoxy-4-[2-(phenylsulfonyl)carbonohydrazonoyl]phenyl 4-methylbenzenesulfonate
CID 6894276
N'-(4-(Benzyloxy)benzylidene)-4-methylbenzenesulfonohydrazide
CID 5334654
N'-(1,3-benzodioxol-5-ylmethylene)-4-methoxybenzenesulfonohydrazide
CID 5407732
N'-[1-(3,4-dimethoxyphenyl)ethylidene]benzenesulfonohydrazide
CID 5411715
4-methyl-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 5511356
2-Ethoxy-4-[(hydroxyimino)methyl]phenyl 4-methylbenzenesulfonate
CID 6898171

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (CID 6872563) is [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is XZULNEDOCUVOJD-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H20N2O6S2/c1-16-8-11-19(12-9-16)31(26,27)29-21-14-17(10-13-20(21)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 [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
[5-[(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 [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 6872563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).