[2,6-dichloro-4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate

C23H20Cl2N2O6S — CID 126308395

IUPAC[2,6-dichloro-4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESCCOc1cc(C(=O)N/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(Cl)c2)ccc1OC
InChIInChI=1S/C23H20Cl2N2O6S/c1-3-32-21-13-16(9-10-20(21)31-2)23(28)27-26-14-15-11-18(24)22(19(25)12-15)33-34(29,30)17-7-5-4-6-8-17/h4-14H,3H2,1-2H3,(H,27,28)/b26-14+
InChIKeyIGRLJFDDJDIDKW-VULFUBBASA-N
MW523.39 g/mol
LogP4.93
Rot. Bonds9

About [2,6-dichloro-4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate

[2,6-dichloro-4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate (PubChem CID 126308395) has the molecular formula C23H20Cl2N2O6S and a molecular weight of 523.39 g/mol. Its IUPAC name is [2,6-dichloro-4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2,6-dichloro-4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
PubChem CID126308395
Molecular FormulaC23H20Cl2N2O6S
Molecular Weight523.39 g/mol
Exact Mass522.04
IUPAC Name[2,6-dichloro-4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESCCOc1cc(C(=O)N/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(Cl)c2)ccc1OC
InChIInChI=1S/C23H20Cl2N2O6S/c1-3-32-21-13-16(9-10-20(21)31-2)23(28)27-26-14-15-11-18(24)22(19(25)12-15)33-34(29,30)17-7-5-4-6-8-17/h4-14H,3H2,1-2H3,(H,27,28)/b26-14+
InChIKeyIGRLJFDDJDIDKW-VULFUBBASA-N
XLogP4.93
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.39
LogP ≤ 54.93
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-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 126323385
[2-chloro-4-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 126329774
[2,6-dichloro-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 126342555
[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126326077
[4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126330575
[2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126319891
[2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126339523
[2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126308284
[2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126340695
[4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126331585
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 137160364
[2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126337133

Frequently Asked Questions

What is the IUPAC name of [2,6-dichloro-4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The IUPAC name of [2,6-dichloro-4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate (CID 126308395) is [2,6-dichloro-4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2,6-dichloro-4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [2,6-dichloro-4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate is CCOc1cc(C(=O)N/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(Cl)c2)ccc1OC.
What is the InChIKey of [2,6-dichloro-4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The InChIKey is IGRLJFDDJDIDKW-VULFUBBASA-N. The full InChI is InChI=1S/C23H20Cl2N2O6S/c1-3-32-21-13-16(9-10-20(21)31-2)23(28)27-26-14-15-11-18(24)22(19(25)12-15)33-34(29,30)17-7-5-4-6-8-17/h4-14H,3H2,1-2H3,(H,27,28)/b26-14+.
What are the key properties of [2,6-dichloro-4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
[2,6-dichloro-4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 523.39 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dichloro-4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126308395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).