[4-bromo-2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-propoxybenzoate

C24H23BrN2O5S — CID 3850683

IUPAC[4-bromo-2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H23BrN2O5S/c1-3-14-31-21-9-6-18(7-10-21)24(28)32-23-13-8-20(25)15-19(23)16-26-27-33(29,30)22-11-4-17(2)5-12-22/h4-13,15-16,27H,3,14H2,1-2H3
InChIKeyKAGSXLNFLIGNJS-UHFFFAOYSA-N
MW531.43 g/mol
LogP5.08
Rot. Bonds9

About [4-bromo-2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-propoxybenzoate

[4-bromo-2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-propoxybenzoate (PubChem CID 3850683) has the molecular formula C24H23BrN2O5S and a molecular weight of 531.43 g/mol. Its IUPAC name is [4-bromo-2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-propoxybenzoate
PubChem CID3850683
Molecular FormulaC24H23BrN2O5S
Molecular Weight531.43 g/mol
Exact Mass530.05
IUPAC Name[4-bromo-2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H23BrN2O5S/c1-3-14-31-21-9-6-18(7-10-21)24(28)32-23-13-8-20(25)15-19(23)16-26-27-33(29,30)22-11-4-17(2)5-12-22/h4-13,15-16,27H,3,14H2,1-2H3
InChIKeyKAGSXLNFLIGNJS-UHFFFAOYSA-N
XLogP5.08
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.43
LogP ≤ 55.08
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

[4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
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[4-bromo-2-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 4619201
[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
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[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3695688
[4-bromo-2-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 45054844
[4-bromo-2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3846842
[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3703867
[4-[[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 3457911
[4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 5061041
[4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-propoxybenzoate
CID 6114211
[4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The IUPAC name of [4-bromo-2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-propoxybenzoate (CID 3850683) is [4-bromo-2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-propoxybenzoate.
What is the SMILES notation for [4-bromo-2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The canonical SMILES for [4-bromo-2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-bromo-2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The InChIKey is KAGSXLNFLIGNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O5S/c1-3-14-31-21-9-6-18(7-10-21)24(28)32-23-13-8-20(25)15-19(23)16-26-27-33(29,30)22-11-4-17(2)5-12-22/h4-13,15-16,27H,3,14H2,1-2H3.
What are the key properties of [4-bromo-2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
[4-bromo-2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-propoxybenzoate has a molecular weight of 531.43 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-propoxybenzoate is sourced from PubChem (CID 3850683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).