[4-[(Z)-[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate

C23H20ClN3O6S — CID 6244389

IUPAC[4-[(Z)-[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
SMILESCOc1cc(/C=N\NC(=O)CNS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN3O6S/c1-32-21-13-16(7-12-20(21)33-23(29)17-8-10-18(24)11-9-17)14-25-27-22(28)15-26-34(30,31)19-5-3-2-4-6-19/h2-14,26H,15H2,1H3,(H,27,28)/b25-14-
InChIKeyHFFXSXMZGNRVSS-QFEZKATASA-N
MW501.95 g/mol
LogP3.00
Rot. Bonds9

About [4-[(Z)-[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate

[4-[(Z)-[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate (PubChem CID 6244389) has the molecular formula C23H20ClN3O6S and a molecular weight of 501.95 g/mol. Its IUPAC name is [4-[(Z)-[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
PubChem CID6244389
Molecular FormulaC23H20ClN3O6S
Molecular Weight501.95 g/mol
Exact Mass501.08
IUPAC Name[4-[(Z)-[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
SMILESCOc1cc(/C=N\NC(=O)CNS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN3O6S/c1-32-21-13-16(7-12-20(21)33-23(29)17-8-10-18(24)11-9-17)14-25-27-22(28)15-26-34(30,31)19-5-3-2-4-6-19/h2-14,26H,15H2,1H3,(H,27,28)/b25-14-
InChIKeyHFFXSXMZGNRVSS-QFEZKATASA-N
XLogP3.00
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.95
LogP ≤ 53.00
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-[[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 4226760
[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
[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4225717
[4-[[[4-[2-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4110059
2-(benzenesulfonamido)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 92534256
[2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6246130
[2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 110340983
[4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 41271341
[4-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 51060728
[2-methoxy-4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4534440
[2-methoxy-4-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6267909

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate?
The IUPAC name of [4-[(Z)-[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate (CID 6244389) is [4-[(Z)-[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[(Z)-[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate is COc1cc(/C=N\NC(=O)CNS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(Z)-[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate?
The InChIKey is HFFXSXMZGNRVSS-QFEZKATASA-N. The full InChI is InChI=1S/C23H20ClN3O6S/c1-32-21-13-16(7-12-20(21)33-23(29)17-8-10-18(24)11-9-17)14-25-27-22(28)15-26-34(30,31)19-5-3-2-4-6-19/h2-14,26H,15H2,1H3,(H,27,28)/b25-14-.
What are the key properties of [4-[(Z)-[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate?
[4-[(Z)-[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate has a molecular weight of 501.95 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 6244389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).