[1-[(benzenesulfonylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate

C26H22N2O6S — CID 3330292

IUPAC[1-[(benzenesulfonylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNS(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C26H22N2O6S/c1-32-24-15-13-19(16-25(24)33-2)26(29)34-23-14-12-18-8-6-7-11-21(18)22(23)17-27-28-35(30,31)20-9-4-3-5-10-20/h3-17,28H,1-2H3
InChIKeyJFWKYXWCOHYPKB-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.39
Rot. Bonds8

About [1-[(benzenesulfonylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate

[1-[(benzenesulfonylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate (PubChem CID 3330292) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is [1-[(benzenesulfonylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[1-[(benzenesulfonylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
PubChem CID3330292
Molecular FormulaC26H22N2O6S
Molecular Weight490.54 g/mol
Exact Mass490.12
IUPAC Name[1-[(benzenesulfonylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNS(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C26H22N2O6S/c1-32-24-15-13-19(16-25(24)33-2)26(29)34-23-14-12-18-8-6-7-11-21(18)22(23)17-27-28-35(30,31)20-9-4-3-5-10-20/h3-17,28H,1-2H3
InChIKeyJFWKYXWCOHYPKB-UHFFFAOYSA-N
XLogP4.39
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.39
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[1-[(Z)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 6264639
[1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 4643866
[1-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 6078451
[1-[[(2-fluorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3352750
[5-[(Z)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 5430747
[1-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 4680181
[1-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 51060348
[5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6872737
[1-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3845692
[1-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3361671
[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 45054435
[1-[(Z)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6112739

Frequently Asked Questions

What is the IUPAC name of [1-[(benzenesulfonylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [1-[(benzenesulfonylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate (CID 3330292) is [1-[(benzenesulfonylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [1-[(benzenesulfonylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [1-[(benzenesulfonylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNS(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of [1-[(benzenesulfonylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?
The InChIKey is JFWKYXWCOHYPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-32-24-15-13-19(16-25(24)33-2)26(29)34-23-14-12-18-8-6-7-11-21(18)22(23)17-27-28-35(30,31)20-9-4-3-5-10-20/h3-17,28H,1-2H3.
What are the key properties of [1-[(benzenesulfonylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?
[1-[(benzenesulfonylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate has a molecular weight of 490.54 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(benzenesulfonylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 3330292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).