[2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzenesulfonate

C20H17N3O5S — CID 3630214

IUPAC[2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzenesulfonate
SMILESCOc1cc(C=NNC(=O)c2cccnc2)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17N3O5S/c1-27-19-12-15(13-22-23-20(24)16-6-5-11-21-14-16)9-10-18(19)28-29(25,26)17-7-3-2-4-8-17/h2-14H,1H3,(H,23,24)
InChIKeyBXXZORIIAONEKT-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.62
Rot. Bonds7

About [2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzenesulfonate

[2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzenesulfonate (PubChem CID 3630214) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is [2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzenesulfonate
PubChem CID3630214
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name[2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzenesulfonate
SMILESCOc1cc(C=NNC(=O)c2cccnc2)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17N3O5S/c1-27-19-12-15(13-22-23-20(24)16-6-5-11-21-14-16)9-10-18(19)28-29(25,26)17-7-3-2-4-8-17/h2-14H,1H3,(H,23,24)
InChIKeyBXXZORIIAONEKT-UHFFFAOYSA-N
XLogP2.62
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.62
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

[2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 3622607
[5-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 6872865
[4-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 6255411
[4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126330575
N-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 6880150
N-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 1276215
[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 6896381
[4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126331585
N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]pyridine-3-carboxamide
CID 5207082
[2-methoxy-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 6092031
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 3738570
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 94851327

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzenesulfonate?
The IUPAC name of [2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzenesulfonate (CID 3630214) is [2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzenesulfonate is COc1cc(C=NNC(=O)c2cccnc2)ccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzenesulfonate?
The InChIKey is BXXZORIIAONEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-27-19-12-15(13-22-23-20(24)16-6-5-11-21-14-16)9-10-18(19)28-29(25,26)17-7-3-2-4-8-17/h2-14H,1H3,(H,23,24).
What are the key properties of [2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzenesulfonate?
[2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzenesulfonate has a molecular weight of 411.44 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 3630214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).