[4-[[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate

C23H19Cl2N3O6S — CID 4226760

IUPAC[4-[[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
SMILESCOc1cc(C=NNC(=O)CNS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H19Cl2N3O6S/c1-33-21-11-15(7-10-20(21)34-23(30)16-8-9-18(24)19(25)12-16)13-26-28-22(29)14-27-35(31,32)17-5-3-2-4-6-17/h2-13,27H,14H2,1H3,(H,28,29)
InChIKeyNSNQDZGXYSVRKK-UHFFFAOYSA-N
MW536.39 g/mol
LogP3.65
Rot. Bonds9

About [4-[[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate

[4-[[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate (PubChem CID 4226760) has the molecular formula C23H19Cl2N3O6S and a molecular weight of 536.39 g/mol. Its IUPAC name is [4-[[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-[[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
PubChem CID4226760
Molecular FormulaC23H19Cl2N3O6S
Molecular Weight536.39 g/mol
Exact Mass535.04
IUPAC Name[4-[[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
SMILESCOc1cc(C=NNC(=O)CNS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H19Cl2N3O6S/c1-33-21-11-15(7-10-20(21)34-23(30)16-8-9-18(24)19(25)12-16)13-26-28-22(29)14-27-35(31,32)17-5-3-2-4-6-17/h2-13,27H,14H2,1H3,(H,28,29)
InChIKeyNSNQDZGXYSVRKK-UHFFFAOYSA-N
XLogP3.65
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.39
LogP ≤ 53.65
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

[4-[(Z)-[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 6244389
[2-methoxy-4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4198113
[2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6034260
[2-methoxy-4-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 3738344
[2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6246130
2-(benzenesulfonamido)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 92534256
[4-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 6249023
[2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 4247681
[4-[(dodecanoylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 5048016
[4-[[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 4057032
[2-methoxy-4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 6303307
[2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 5061274

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate?
The IUPAC name of [4-[[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate (CID 4226760) is [4-[[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate.
What is the SMILES notation for [4-[[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate?
The canonical SMILES for [4-[[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate is COc1cc(C=NNC(=O)CNS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [4-[[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate?
The InChIKey is NSNQDZGXYSVRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O6S/c1-33-21-11-15(7-10-20(21)34-23(30)16-8-9-18(24)19(25)12-16)13-26-28-22(29)14-27-35(31,32)17-5-3-2-4-6-17/h2-13,27H,14H2,1H3,(H,28,29).
What are the key properties of [4-[[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate?
[4-[[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate has a molecular weight of 536.39 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 4226760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).