[2-methoxy-5-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-nitrobenzenesulfonate

C22H19N3O8S — CID 165340863

IUPAC[2-methoxy-5-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-nitrobenzenesulfonate
SMILESCOc1ccc(C(=O)NN=Cc2ccc(OC)c(OS(=O)(=O)c3ccccc3[N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H19N3O8S/c1-31-17-10-8-16(9-11-17)22(26)24-23-14-15-7-12-19(32-2)20(13-15)33-34(29,30)21-6-4-3-5-18(21)25(27)28/h3-14H,1-2H3,(H,24,26)
InChIKeyFJAGNIWAEKHSEW-UHFFFAOYSA-N
MW485.47 g/mol
LogP3.14
Rot. Bonds9

About [2-methoxy-5-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-nitrobenzenesulfonate

[2-methoxy-5-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-nitrobenzenesulfonate (PubChem CID 165340863) has the molecular formula C22H19N3O8S and a molecular weight of 485.47 g/mol. Its IUPAC name is [2-methoxy-5-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-5-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-nitrobenzenesulfonate
PubChem CID165340863
Molecular FormulaC22H19N3O8S
Molecular Weight485.47 g/mol
Exact Mass485.09
IUPAC Name[2-methoxy-5-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-nitrobenzenesulfonate
SMILESCOc1ccc(C(=O)NN=Cc2ccc(OC)c(OS(=O)(=O)c3ccccc3[N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H19N3O8S/c1-31-17-10-8-16(9-11-17)22(26)24-23-14-15-7-12-19(32-2)20(13-15)33-34(29,30)21-6-4-3-5-18(21)25(27)28/h3-14H,1-2H3,(H,24,26)
InChIKeyFJAGNIWAEKHSEW-UHFFFAOYSA-N
XLogP3.14
TPSA146.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 6261751
[5-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 6872865
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 40963712
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 771719
[4-[(Z)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 5457609
[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872797
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 2245175
4-fluoro-N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 98090583
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 8979924
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 4631028
4-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403791
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 6169330

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-nitrobenzenesulfonate?
The IUPAC name of [2-methoxy-5-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-nitrobenzenesulfonate (CID 165340863) is [2-methoxy-5-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-nitrobenzenesulfonate.
What is the SMILES notation for [2-methoxy-5-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-nitrobenzenesulfonate?
The canonical SMILES for [2-methoxy-5-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-nitrobenzenesulfonate is COc1ccc(C(=O)NN=Cc2ccc(OC)c(OS(=O)(=O)c3ccccc3[N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-methoxy-5-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-nitrobenzenesulfonate?
The InChIKey is FJAGNIWAEKHSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O8S/c1-31-17-10-8-16(9-11-17)22(26)24-23-14-15-7-12-19(32-2)20(13-15)33-34(29,30)21-6-4-3-5-18(21)25(27)28/h3-14H,1-2H3,(H,24,26).
What are the key properties of [2-methoxy-5-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-nitrobenzenesulfonate?
[2-methoxy-5-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-nitrobenzenesulfonate has a molecular weight of 485.47 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 165340863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).