[4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

C22H20N2O5S — CID 6043565

IUPAC[4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(=O)N/N=C\c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C22H20N2O5S/c1-16-3-13-21(14-4-16)30(26,27)29-20-9-5-17(6-10-20)15-23-24-22(25)18-7-11-19(28-2)12-8-18/h3-15H,1-2H3,(H,24,25)/b23-15-
InChIKeyDFQRLDUEFQSUEK-HAHDFKILSA-N
MW424.48 g/mol
LogP3.54
Rot. Bonds7

About [4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

[4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 6043565) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is [4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID6043565
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name[4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(=O)N/N=C\c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C22H20N2O5S/c1-16-3-13-21(14-4-16)30(26,27)29-20-9-5-17(6-10-20)15-23-24-22(25)18-7-11-19(28-2)12-8-18/h3-15H,1-2H3,(H,24,25)/b23-15-
InChIKeyDFQRLDUEFQSUEK-HAHDFKILSA-N
XLogP3.54
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.54
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

[4-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 91972467
[4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 171131934
[4-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6001808
[4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126315862
[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate
CID 171136023
[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872797
N-[(E)-(4-fluorophenyl)methylideneamino]-4-methoxybenzamide
CID 6870619
4-methoxy-N-[3-[2-[(4-methylphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3970105
4-methyl-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110509123
N-[(Z)-(4-methoxyphenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 9215527
[2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 162787088
4-methoxy-N-[(E)-(4-phenoxyphenyl)methylideneamino]benzamide
CID 96843104

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 6043565) is [4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is COc1ccc(C(=O)N/N=C\c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of [4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is DFQRLDUEFQSUEK-HAHDFKILSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-16-3-13-21(14-4-16)30(26,27)29-20-9-5-17(6-10-20)15-23-24-22(25)18-7-11-19(28-2)12-8-18/h3-15H,1-2H3,(H,24,25)/b23-15-.
What are the key properties of [4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
[4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 424.48 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 6043565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).