[5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate

C20H18N2O6S2 — CID 6872551

IUPAC[5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate
SMILESCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H18N2O6S2/c1-27-19-13-12-16(15-21-22-29(23,24)17-8-4-2-5-9-17)14-20(19)28-30(25,26)18-10-6-3-7-11-18/h2-15,22H,1H3/b21-15+
InChIKeyBJLFTRHFCPKDBI-RCCKNPSSSA-N
MW446.51 g/mol
LogP2.78
Rot. Bonds8

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

[5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate (PubChem CID 6872551) has the molecular formula C20H18N2O6S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate.

Molecular Properties

Compound Name[5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate
PubChem CID6872551
Molecular FormulaC20H18N2O6S2
Molecular Weight446.51 g/mol
Exact Mass446.06
IUPAC Name[5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate
SMILESCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H18N2O6S2/c1-27-19-13-12-16(15-21-22-29(23,24)17-8-4-2-5-9-17)14-20(19)28-30(25,26)18-10-6-3-7-11-18/h2-15,22H,1H3/b21-15+
InChIKeyBJLFTRHFCPKDBI-RCCKNPSSSA-N
XLogP2.78
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.78
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'}

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Related Compounds

Veratraldehyde azine
CID 9566466
N'-(4-Methoxybenzylidene)-4-methylbenzenesulfonohydrazide
CID 5331359
N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]benzenesulfonohydrazide
CID 5350534
N'-[(1E)-(2,3,5-trimethoxyphenyl)methylene]benzenesulfonohydrazide
CID 5348459
N'-[(Z)-1,3-benzodioxol-5-ylmethylidene]-2,5-dimethoxybenzenesulfonohydrazide
CID 6131904
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-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] benzenesulfonate
CID 6872655
2-Ethoxy-4-[2-(phenylsulfonyl)carbohydrazonoyl]phenyl 4-methylbenzenesulfonate
CID 6872794
2-methoxy-4-{(E)-[2-(phenylsulfonyl)hydrazinylidene]methyl}phenyl 4-methylbenzenesulfonate
CID 6894276
N'-(4-Methoxybenzylidene)benzenesulfonohydrazide
CID 6908543

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate?
The IUPAC name of [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate (CID 6872551) is [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate.
What is the SMILES notation for [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate?
The canonical SMILES for [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate is COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate?
The InChIKey is BJLFTRHFCPKDBI-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H18N2O6S2/c1-27-19-13-12-16(15-21-22-29(23,24)17-8-4-2-5-9-17)14-20(19)28-30(25,26)18-10-6-3-7-11-18/h2-15,22H,1H3/b21-15+.
What are the key properties of [5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate?
[5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate has a molecular weight of 446.51 g/mol, XLogP of 2.78, 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] benzenesulfonate is sourced from PubChem (CID 6872551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).