[4-[[(2,5-dimethylphenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate

C22H21N3O5S — CID 2643303

IUPAC[4-[[(2,5-dimethylphenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
SMILESCOc1cc(C=NNS(=O)(=O)c2cc(C)ccc2C)ccc1OC(=O)c1cccnc1
InChIInChI=1S/C22H21N3O5S/c1-15-6-7-16(2)21(11-15)31(27,28)25-24-13-17-8-9-19(20(12-17)29-3)30-22(26)18-5-4-10-23-14-18/h4-14,25H,1-3H3
InChIKeyUUIKFWLDMVFLFS-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.24
Rot. Bonds7

About [4-[[(2,5-dimethylphenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate

[4-[[(2,5-dimethylphenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate (PubChem CID 2643303) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is [4-[[(2,5-dimethylphenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[[(2,5-dimethylphenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
PubChem CID2643303
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name[4-[[(2,5-dimethylphenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
SMILESCOc1cc(C=NNS(=O)(=O)c2cc(C)ccc2C)ccc1OC(=O)c1cccnc1
InChIInChI=1S/C22H21N3O5S/c1-15-6-7-16(2)21(11-15)31(27,28)25-24-13-17-8-9-19(20(12-17)29-3)30-22(26)18-5-4-10-23-14-18/h4-14,25H,1-3H3
InChIKeyUUIKFWLDMVFLFS-UHFFFAOYSA-N
XLogP3.24
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.24
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

[2-methoxy-4-[(Z)-[(2-methylphenyl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 9014749
[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 18275337
[4-[(Z)-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 29225530
[4-[(E)-[(2-methoxy-5-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] benzoate
CID 110518046
[2-methoxy-4-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 4031795
[2-methoxy-4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 2171015
N-[(E)-(3-methoxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 6892732
[4-[(Z)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 7428985
[5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6872737
[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 6896381
[4-[(E)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 6911090
[4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 9295306

Frequently Asked Questions

What is the IUPAC name of [4-[[(2,5-dimethylphenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[[(2,5-dimethylphenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate (CID 2643303) is [4-[[(2,5-dimethylphenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[[(2,5-dimethylphenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[[(2,5-dimethylphenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate is COc1cc(C=NNS(=O)(=O)c2cc(C)ccc2C)ccc1OC(=O)c1cccnc1.
What is the InChIKey of [4-[[(2,5-dimethylphenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
The InChIKey is UUIKFWLDMVFLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-15-6-7-16(2)21(11-15)31(27,28)25-24-13-17-8-9-19(20(12-17)29-3)30-22(26)18-5-4-10-23-14-18/h4-14,25H,1-3H3.
What are the key properties of [4-[[(2,5-dimethylphenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
[4-[[(2,5-dimethylphenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate has a molecular weight of 439.49 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2,5-dimethylphenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate is sourced from PubChem (CID 2643303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).