methyl 2-[(Z)-[[4-(4-methylphenyl)sulfonylphenyl]hydrazinylidene]methyl]benzoate

C22H20N2O4S — CID 8979814

IUPACmethyl 2-[(Z)-[[4-(4-methylphenyl)sulfonylphenyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccccc1/C=N\Nc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H20N2O4S/c1-16-7-11-19(12-8-16)29(26,27)20-13-9-18(10-14-20)24-23-15-17-5-3-4-6-21(17)22(25)28-2/h3-15,24H,1-2H3/b23-15-
InChIKeyXWAIGINYAGCANR-HAHDFKILSA-N
MW408.48 g/mol
LogP4.06
Rot. Bonds6

About methyl 2-[(Z)-[[4-(4-methylphenyl)sulfonylphenyl]hydrazinylidene]methyl]benzoate

methyl 2-[(Z)-[[4-(4-methylphenyl)sulfonylphenyl]hydrazinylidene]methyl]benzoate (PubChem CID 8979814) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is methyl 2-[(Z)-[[4-(4-methylphenyl)sulfonylphenyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(Z)-[[4-(4-methylphenyl)sulfonylphenyl]hydrazinylidene]methyl]benzoate
PubChem CID8979814
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Namemethyl 2-[(Z)-[[4-(4-methylphenyl)sulfonylphenyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccccc1/C=N\Nc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H20N2O4S/c1-16-7-11-19(12-8-16)29(26,27)20-13-9-18(10-14-20)24-23-15-17-5-3-4-6-21(17)22(25)28-2/h3-15,24H,1-2H3/b23-15-
InChIKeyXWAIGINYAGCANR-HAHDFKILSA-N
XLogP4.06
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.06
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'}

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Related Compounds

N-[(Z)-(2-fluorophenyl)methylideneamino]-4-(4-methylphenyl)sulfonylaniline
CID 9461390
4-[(2Z)-2-[(2-methoxycarbonylphenyl)methylidene]hydrazinyl]benzoic acid
CID 8971364
2-[[(4-methylphenyl)hydrazinylidene]methyl]benzoic acid
CID 110840968
methyl 3-bromo-2-[(phenylhydrazinylidene)methyl]benzoate
CID 169384174
2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]benzoic acid
CID 74699055
methyl 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]benzoate
CID 9215995
N-[(Z)-(2,4-difluorophenyl)methylideneamino]-4-(4-methylphenyl)sulfonylaniline
CID 9461340
N-[[2-(4-methylphenyl)phenyl]methylideneamino]aniline
CID 169382251
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-4-methylaniline
CID 9059450
4-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]benzenesulfonic acid
CID 5356621
methyl 2-[(E)-(phenoxycarbonylhydrazinylidene)methyl]benzoate
CID 134847140
[4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 26012790

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-[[4-(4-methylphenyl)sulfonylphenyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 2-[(Z)-[[4-(4-methylphenyl)sulfonylphenyl]hydrazinylidene]methyl]benzoate (CID 8979814) is methyl 2-[(Z)-[[4-(4-methylphenyl)sulfonylphenyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 2-[(Z)-[[4-(4-methylphenyl)sulfonylphenyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 2-[(Z)-[[4-(4-methylphenyl)sulfonylphenyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccccc1/C=N\Nc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 2-[(Z)-[[4-(4-methylphenyl)sulfonylphenyl]hydrazinylidene]methyl]benzoate?
The InChIKey is XWAIGINYAGCANR-HAHDFKILSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-16-7-11-19(12-8-16)29(26,27)20-13-9-18(10-14-20)24-23-15-17-5-3-4-6-21(17)22(25)28-2/h3-15,24H,1-2H3/b23-15-.
What are the key properties of methyl 2-[(Z)-[[4-(4-methylphenyl)sulfonylphenyl]hydrazinylidene]methyl]benzoate?
methyl 2-[(Z)-[[4-(4-methylphenyl)sulfonylphenyl]hydrazinylidene]methyl]benzoate has a molecular weight of 408.48 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-[[4-(4-methylphenyl)sulfonylphenyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 8979814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).