[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-chloro-5-sulfamoylbenzoate

C21H17ClN4O5S — CID 42985637

IUPAC[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-chloro-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)c1
InChIInChI=1S/C21H17ClN4O5S/c22-19-11-10-17(32(23,29)30)12-18(19)21(28)31-13-20(27)24-14-6-8-16(9-7-14)26-25-15-4-2-1-3-5-15/h1-12H,13H2,(H,24,27)(H2,23,29,30)/b26-25+
InChIKeyJPIDRSCTJFUZQF-OCEACIFDSA-N
MW472.91 g/mol
LogP4.20
Rot. Bonds7

About [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-chloro-5-sulfamoylbenzoate

[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-chloro-5-sulfamoylbenzoate (PubChem CID 42985637) has the molecular formula C21H17ClN4O5S and a molecular weight of 472.91 g/mol. Its IUPAC name is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-chloro-5-sulfamoylbenzoate
PubChem CID42985637
Molecular FormulaC21H17ClN4O5S
Molecular Weight472.91 g/mol
Exact Mass472.06
IUPAC Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-chloro-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)c1
InChIInChI=1S/C21H17ClN4O5S/c22-19-11-10-17(32(23,29)30)12-18(19)21(28)31-13-20(27)24-14-6-8-16(9-7-14)26-25-15-4-2-1-3-5-15/h1-12H,13H2,(H,24,27)(H2,23,29,30)/b26-25+
InChIKeyJPIDRSCTJFUZQF-OCEACIFDSA-N
XLogP4.20
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.91
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methyl-5-sulfamoylbenzoate
CID 42985631
[2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994064
[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994120
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 55311692
[2-(3-ethylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7993763
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503248
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7993772
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate
CID 5065869
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2,5-dichlorobenzoate
CID 7723007
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate
CID 9454763
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(2-chlorophenyl)methoxy]benzoate
CID 2594292
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloro-5-sulfamoylbenzoate
CID 7993837

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-chloro-5-sulfamoylbenzoate?
The IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-chloro-5-sulfamoylbenzoate (CID 42985637) is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-chloro-5-sulfamoylbenzoate?
The canonical SMILES for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-chloro-5-sulfamoylbenzoate is NS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)c1.
What is the InChIKey of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-chloro-5-sulfamoylbenzoate?
The InChIKey is JPIDRSCTJFUZQF-OCEACIFDSA-N. The full InChI is InChI=1S/C21H17ClN4O5S/c22-19-11-10-17(32(23,29)30)12-18(19)21(28)31-13-20(27)24-14-6-8-16(9-7-14)26-25-15-4-2-1-3-5-15/h1-12H,13H2,(H,24,27)(H2,23,29,30)/b26-25+.
What are the key properties of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-chloro-5-sulfamoylbenzoate?
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-chloro-5-sulfamoylbenzoate has a molecular weight of 472.91 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 42985637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).