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

C22H20N4O5S — CID 42985631

IUPAC[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methyl-5-sulfamoylbenzoate
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C22H20N4O5S/c1-15-7-12-19(32(23,29)30)13-20(15)22(28)31-14-21(27)24-16-8-10-18(11-9-16)26-25-17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,24,27)(H2,23,29,30)/b26-25+
InChIKeyOMFZWUFTMQAQHR-OCEACIFDSA-N
MW452.49 g/mol
LogP3.85
Rot. Bonds7

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

[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methyl-5-sulfamoylbenzoate (PubChem CID 42985631) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methyl-5-sulfamoylbenzoate
PubChem CID42985631
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methyl-5-sulfamoylbenzoate
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C22H20N4O5S/c1-15-7-12-19(32(23,29)30)13-20(15)22(28)31-14-21(27)24-16-8-10-18(11-9-16)26-25-17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,24,27)(H2,23,29,30)/b26-25+
InChIKeyOMFZWUFTMQAQHR-OCEACIFDSA-N
XLogP3.85
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.85
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-chloro-5-sulfamoylbenzoate
CID 42985637
[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849964
[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 46792804
[2-oxo-2-(2-phenoxyanilino)ethyl] 2-methyl-5-sulfamoylbenzoate
CID 31653771
(2-anilino-2-oxoethyl) 2,5-dimethylbenzoate
CID 2519928
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42985823
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7993772
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7751982
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate
CID 4171404
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2580836
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate
CID 9454763
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 2-methyl-5-sulfamoylbenzoate
CID 55525907

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methyl-5-sulfamoylbenzoate?
The IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methyl-5-sulfamoylbenzoate (CID 42985631) is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methyl-5-sulfamoylbenzoate?
The canonical SMILES for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methyl-5-sulfamoylbenzoate is Cc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methyl-5-sulfamoylbenzoate?
The InChIKey is OMFZWUFTMQAQHR-OCEACIFDSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-15-7-12-19(32(23,29)30)13-20(15)22(28)31-14-21(27)24-16-8-10-18(11-9-16)26-25-17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,24,27)(H2,23,29,30)/b26-25+.
What are the key properties of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methyl-5-sulfamoylbenzoate?
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methyl-5-sulfamoylbenzoate has a molecular weight of 452.49 g/mol, XLogP of 3.85, 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-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 42985631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).