[2-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

C23H22N2O5S — CID 4689254

IUPAC[2-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C)ccc1C(=O)NN=Cc1ccccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H22N2O5S/c1-16-8-11-19(12-9-16)31(27,28)30-21-7-5-4-6-18(21)15-24-25-23(26)20-13-10-17(2)14-22(20)29-3/h4-15H,1-3H3,(H,25,26)
InChIKeyWLWNEKHXAPAIEM-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.84
Rot. Bonds7

About [2-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

[2-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 4689254) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is [2-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID4689254
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name[2-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C)ccc1C(=O)NN=Cc1ccccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H22N2O5S/c1-16-8-11-19(12-9-16)31(27,28)30-21-7-5-4-6-18(21)15-24-25-23(26)20-13-10-17(2)14-22(20)29-3/h4-15H,1-3H3,(H,25,26)
InChIKeyWLWNEKHXAPAIEM-UHFFFAOYSA-N
XLogP3.84
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 162787088
[2-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126309576
[2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6513197
N-[(2,5-dimethoxyphenyl)methylideneamino]-2-methoxy-4-methylbenzamide
CID 4304772
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 3738570
N-[(2-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 3470891
2-methoxy-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide
CID 126109428
[4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 3695723
[4-bromo-2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126325803
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 6272851
[5-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 6872865
[2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzenesulfonate
CID 73233988

Frequently Asked Questions

What is the IUPAC name of [2-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 4689254) is [2-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is COc1cc(C)ccc1C(=O)NN=Cc1ccccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is WLWNEKHXAPAIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-16-8-11-19(12-9-16)31(27,28)30-21-7-5-4-6-18(21)15-24-25-23(26)20-13-10-17(2)14-22(20)29-3/h4-15H,1-3H3,(H,25,26).
What are the key properties of [2-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
[2-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 438.51 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 4689254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).