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

C22H20N2O4S — CID 162787088

IUPAC[2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(C(=O)N/N=C/c2ccccc2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H20N2O4S/c1-16-7-11-18(12-8-16)22(25)24-23-15-19-5-3-4-6-21(19)28-29(26,27)20-13-9-17(2)10-14-20/h3-15H,1-2H3,(H,24,25)/b23-15+
InChIKeyWXBLEBRCDGPHDW-HZHRSRAPSA-N
MW408.48 g/mol
LogP3.84
Rot. Bonds6

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

[2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 162787088) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is [2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID162787088
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name[2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(C(=O)N/N=C/c2ccccc2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H20N2O4S/c1-16-7-11-18(12-8-16)22(25)24-23-15-19-5-3-4-6-21(19)28-29(26,27)20-13-9-17(2)10-14-20/h3-15H,1-2H3,(H,24,25)/b23-15+
InChIKeyWXBLEBRCDGPHDW-HZHRSRAPSA-N
XLogP3.84
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 4689254
[2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6513197
[2-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126309576
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 94851327
4-methyl-N-[(2-propoxyphenyl)methylideneamino]benzamide
CID 5131862
[4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 3695723
2-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]benzoic acid
CID 5418070
[2-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233953
N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 135606823
[2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 78614107
[4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6043565
[2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 126340605

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 162787088) is [2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(C(=O)N/N=C/c2ccccc2OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is WXBLEBRCDGPHDW-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-16-7-11-18(12-8-16)22(25)24-23-15-19-5-3-4-6-21(19)28-29(26,27)20-13-9-17(2)10-14-20/h3-15H,1-2H3,(H,24,25)/b23-15+.
What are the key properties of [2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
[2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 408.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 162787088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).