pyridin-2-yl 3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate

C22H21N3O5S — CID 87982520

IUPACpyridin-2-yl 3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate
SMILESCOc1cccc(CC(=O)N/N=C/c2cc(S(=O)(=O)Oc3ccccn3)ccc2C)c1
InChIInChI=1S/C22H21N3O5S/c1-16-9-10-20(31(27,28)30-22-8-3-4-11-23-22)14-18(16)15-24-25-21(26)13-17-6-5-7-19(12-17)29-2/h3-12,14-15H,13H2,1-2H3,(H,25,26)/b24-15+
InChIKeyQZPGAVZBDKBKGB-BUVRLJJBSA-N
MW439.49 g/mol
LogP2.86
Rot. Bonds8

About pyridin-2-yl 3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate

pyridin-2-yl 3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate (PubChem CID 87982520) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is pyridin-2-yl 3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate.

Molecular Properties

Compound Namepyridin-2-yl 3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate
PubChem CID87982520
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Namepyridin-2-yl 3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate
SMILESCOc1cccc(CC(=O)N/N=C/c2cc(S(=O)(=O)Oc3ccccn3)ccc2C)c1
InChIInChI=1S/C22H21N3O5S/c1-16-9-10-20(31(27,28)30-22-8-3-4-11-23-22)14-18(16)15-24-25-21(26)13-17-6-5-7-19(12-17)29-2/h3-12,14-15H,13H2,1-2H3,(H,25,26)/b24-15+
InChIKeyQZPGAVZBDKBKGB-BUVRLJJBSA-N
XLogP2.86
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.86
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-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate
CID 73234068
phenyl 2-ethoxy-6-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate
CID 22185677
phenyl 4-butoxy-2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate
CID 90939000
phenyl 2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-propylbenzenesulfonate
CID 91017918
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 135719851
2-methoxy-6-[2-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-methylbenzenesulfonic acid
CID 87989794
[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dichlorothiophene-3-sulfonate
CID 73234064
N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 3525376
N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 136618840
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 135538036
[2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzenesulfonate
CID 73233988
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 126103968

Frequently Asked Questions

What is the IUPAC name of pyridin-2-yl 3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate?
The IUPAC name of pyridin-2-yl 3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate (CID 87982520) is pyridin-2-yl 3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate.
What is the SMILES notation for pyridin-2-yl 3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate?
The canonical SMILES for pyridin-2-yl 3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate is COc1cccc(CC(=O)N/N=C/c2cc(S(=O)(=O)Oc3ccccn3)ccc2C)c1.
What is the InChIKey of pyridin-2-yl 3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate?
The InChIKey is QZPGAVZBDKBKGB-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-16-9-10-20(31(27,28)30-22-8-3-4-11-23-22)14-18(16)15-24-25-21(26)13-17-6-5-7-19(12-17)29-2/h3-12,14-15H,13H2,1-2H3,(H,25,26)/b24-15+.
What are the key properties of pyridin-2-yl 3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate?
pyridin-2-yl 3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate has a molecular weight of 439.49 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-yl 3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate is sourced from PubChem (CID 87982520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).