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

C20H16ClN3O5S — CID 3622607

IUPAC[2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCOc1cc(C=NNC(=O)c2cccnc2)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN3O5S/c1-28-19-11-14(12-23-24-20(25)15-3-2-10-22-13-15)4-9-18(19)29-30(26,27)17-7-5-16(21)6-8-17/h2-13H,1H3,(H,24,25)
InChIKeySMJOTZDUEAVOFB-UHFFFAOYSA-N
MW445.88 g/mol
LogP3.28
Rot. Bonds7

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

[2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 3622607) has the molecular formula C20H16ClN3O5S and a molecular weight of 445.88 g/mol. Its IUPAC name is [2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID3622607
Molecular FormulaC20H16ClN3O5S
Molecular Weight445.88 g/mol
Exact Mass445.05
IUPAC Name[2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCOc1cc(C=NNC(=O)c2cccnc2)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN3O5S/c1-28-19-11-14(12-23-24-20(25)15-3-2-10-22-13-15)4-9-18(19)29-30(26,27)17-7-5-16(21)6-8-17/h2-13H,1H3,(H,24,25)
InChIKeySMJOTZDUEAVOFB-UHFFFAOYSA-N
XLogP3.28
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 53.28
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] benzenesulfonate
CID 3630214
[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872797
[2-methoxy-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 6092031
[4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126316447
[2-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126319610
[5-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 6872865
[4-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 124540114
N-[(5-chloro-2-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 689201
[2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126340695
N-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide
CID 3295134
[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 6896381
N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]pyridine-3-carboxamide
CID 5207082

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzenesulfonate (CID 3622607) is [2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzenesulfonate is COc1cc(C=NNC(=O)c2cccnc2)ccc1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is SMJOTZDUEAVOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O5S/c1-28-19-11-14(12-23-24-20(25)15-3-2-10-22-13-15)4-9-18(19)29-30(26,27)17-7-5-16(21)6-8-17/h2-13H,1H3,(H,24,25).
What are the key properties of [2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
[2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 445.88 g/mol, XLogP of 3.28, 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] 4-chlorobenzenesulfonate is sourced from PubChem (CID 3622607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).