[4-[(Z)-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate

C29H24ClN3O6S — CID 6036795

IUPAC[4-[(Z)-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C29H24ClN3O6S/c1-2-38-27-18-20(8-17-26(27)39-29(35)22-6-4-3-5-7-22)19-31-32-28(34)21-9-13-24(14-10-21)33-40(36,37)25-15-11-23(30)12-16-25/h3-19,33H,2H2,1H3,(H,32,34)/b31-19-
InChIKeyDYWFUFNRGHRNPE-DXJNIWACSA-N
MW578.05 g/mol
LogP5.52
Rot. Bonds10

About [4-[(Z)-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate

[4-[(Z)-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate (PubChem CID 6036795) has the molecular formula C29H24ClN3O6S and a molecular weight of 578.05 g/mol. Its IUPAC name is [4-[(Z)-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[(Z)-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
PubChem CID6036795
Molecular FormulaC29H24ClN3O6S
Molecular Weight578.05 g/mol
Exact Mass577.11
IUPAC Name[4-[(Z)-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C29H24ClN3O6S/c1-2-38-27-18-20(8-17-26(27)39-29(35)22-6-4-3-5-7-22)19-31-32-28(34)21-9-13-24(14-10-21)33-40(36,37)25-15-11-23(30)12-16-25/h3-19,33H,2H2,1H3,(H,32,34)/b31-19-
InChIKeyDYWFUFNRGHRNPE-DXJNIWACSA-N
XLogP5.52
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.05
LogP ≤ 55.52
H-Bond Donors ≤ 52
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-ethoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4218556
[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4225717
[4-[(Z)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 124540117
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 4078095
[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3352220
[2-ethoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4105053
[2-ethoxy-4-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6872475
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 3763073
[4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 124540113
[4-[[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 4057032
[4-[[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate
CID 4690098
[4-[(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 4187043

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?
The IUPAC name of [4-[(Z)-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate (CID 6036795) is [4-[(Z)-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate.
What is the SMILES notation for [4-[(Z)-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?
The canonical SMILES for [4-[(Z)-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate is CCOc1cc(/C=N\NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [4-[(Z)-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?
The InChIKey is DYWFUFNRGHRNPE-DXJNIWACSA-N. The full InChI is InChI=1S/C29H24ClN3O6S/c1-2-38-27-18-20(8-17-26(27)39-29(35)22-6-4-3-5-7-22)19-31-32-28(34)21-9-13-24(14-10-21)33-40(36,37)25-15-11-23(30)12-16-25/h3-19,33H,2H2,1H3,(H,32,34)/b31-19-.
What are the key properties of [4-[(Z)-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?
[4-[(Z)-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate has a molecular weight of 578.05 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate is sourced from PubChem (CID 6036795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).