[2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate

C18H20N2O6S — CID 6905767

IUPAC[2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCOC(=O)N/N=C/c1ccc(OS(=O)(=O)c2cc(C)ccc2C)c(OC)c1
InChIInChI=1S/C18H20N2O6S/c1-12-5-6-13(2)17(9-12)27(22,23)26-15-8-7-14(10-16(15)24-3)11-19-20-18(21)25-4/h5-11H,1-4H3,(H,20,21)/b19-11+
InChIKeyRVKPUQQALDYSJW-YBFXNURJSA-N
MW392.43 g/mol
LogP2.77
Rot. Bonds6

About [2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate

[2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate (PubChem CID 6905767) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate
PubChem CID6905767
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name[2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCOC(=O)N/N=C/c1ccc(OS(=O)(=O)c2cc(C)ccc2C)c(OC)c1
InChIInChI=1S/C18H20N2O6S/c1-12-5-6-13(2)17(9-12)27(22,23)26-15-8-7-14(10-16(15)24-3)11-19-20-18(21)25-4/h5-11H,1-4H3,(H,20,21)/b19-11+
InChIKeyRVKPUQQALDYSJW-YBFXNURJSA-N
XLogP2.77
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.77
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-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 4020384
[2-methoxy-4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 4680207
[2-methoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 4571383
[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate
CID 6908536
[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872606
N'-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)oxamide
CID 5078309
[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 6910935
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 3738570
[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872797
1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5355980
methyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate
CID 9075566
2-chloro-N-[(Z)-(4-methoxy-3-methylphenyl)methylideneamino]-4-methylbenzamide
CID 126060129

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate?
The IUPAC name of [2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate (CID 6905767) is [2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate is COC(=O)N/N=C/c1ccc(OS(=O)(=O)c2cc(C)ccc2C)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate?
The InChIKey is RVKPUQQALDYSJW-YBFXNURJSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-12-5-6-13(2)17(9-12)27(22,23)26-15-8-7-14(10-16(15)24-3)11-19-20-18(21)25-4/h5-11H,1-4H3,(H,20,21)/b19-11+.
What are the key properties of [2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate?
[2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate has a molecular weight of 392.43 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 6905767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).