[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate

C17H13ClN2O5S — CID 2670497

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1
InChIInChI=1S/C17H13ClN2O5S/c1-26(23,24)14-6-3-11(4-7-14)17(22)25-10-16(21)20-15-8-13(18)5-2-12(15)9-19/h2-8H,10H2,1H3,(H,20,21)
InChIKeyWIRLZGWYOTXTRB-UHFFFAOYSA-N
MW392.82 g/mol
LogP2.41
Rot. Bonds5

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate (PubChem CID 2670497) has the molecular formula C17H13ClN2O5S and a molecular weight of 392.82 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
PubChem CID2670497
Molecular FormulaC17H13ClN2O5S
Molecular Weight392.82 g/mol
Exact Mass392.02
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1
InChIInChI=1S/C17H13ClN2O5S/c1-26(23,24)14-6-3-11(4-7-14)17(22)25-10-16(21)20-15-8-13(18)5-2-12(15)9-19/h2-8H,10H2,1H3,(H,20,21)
InChIKeyWIRLZGWYOTXTRB-UHFFFAOYSA-N
XLogP2.41
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503037
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2669391
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate
CID 4858479
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504530
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2662041
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010525
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 55404196
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 4681833
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592675
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7764075
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564022

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate (CID 2670497) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate?
The InChIKey is WIRLZGWYOTXTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O5S/c1-26(23,24)14-6-3-11(4-7-14)17(22)25-10-16(21)20-15-8-13(18)5-2-12(15)9-19/h2-8H,10H2,1H3,(H,20,21).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate has a molecular weight of 392.82 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 2670497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).