[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate

C25H25ClN2O7S — CID 126323385

IUPAC[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(OC)c2)cc1OCC
InChIInChI=1S/C25H25ClN2O7S/c1-4-33-21-12-11-18(15-22(21)34-5-2)25(29)28-27-16-17-13-20(26)24(23(14-17)32-3)35-36(30,31)19-9-7-6-8-10-19/h6-16H,4-5H2,1-3H3,(H,28,29)/b27-16+
InChIKeySVMYHESLCUWJAC-JVWAILMASA-N
MW533.00 g/mol
LogP4.68
Rot. Bonds11

About [2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate

[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate (PubChem CID 126323385) has the molecular formula C25H25ClN2O7S and a molecular weight of 533.00 g/mol. Its IUPAC name is [2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate
PubChem CID126323385
Molecular FormulaC25H25ClN2O7S
Molecular Weight533.00 g/mol
Exact Mass532.11
IUPAC Name[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(OC)c2)cc1OCC
InChIInChI=1S/C25H25ClN2O7S/c1-4-33-21-12-11-18(15-22(21)34-5-2)25(29)28-27-16-17-13-20(26)24(23(14-17)32-3)35-36(30,31)19-9-7-6-8-10-19/h6-16H,4-5H2,1-3H3,(H,28,29)/b27-16+
InChIKeySVMYHESLCUWJAC-JVWAILMASA-N
XLogP4.68
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.00
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 126329774
[2,6-dichloro-4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 126308395
[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126326077
[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
[2,6-dichloro-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 126342555
[2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126308284
[4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126330575
[2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126337133
[2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126342490
[4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126331585
[4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126316447

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate?
The IUPAC name of [2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate (CID 126323385) is [2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate.
What is the SMILES notation for [2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate?
The canonical SMILES for [2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate is CCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(OC)c2)cc1OCC.
What is the InChIKey of [2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate?
The InChIKey is SVMYHESLCUWJAC-JVWAILMASA-N. The full InChI is InChI=1S/C25H25ClN2O7S/c1-4-33-21-12-11-18(15-22(21)34-5-2)25(29)28-27-16-17-13-20(26)24(23(14-17)32-3)35-36(30,31)19-9-7-6-8-10-19/h6-16H,4-5H2,1-3H3,(H,28,29)/b27-16+.
What are the key properties of [2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate?
[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate has a molecular weight of 533.00 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate is sourced from PubChem (CID 126323385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).