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

C17H12Cl2N2O5S — CID 2503037

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c1
InChIInChI=1S/C17H12Cl2N2O5S/c1-27(24,25)12-4-5-14(19)13(7-12)17(23)26-9-16(22)21-15-6-11(18)3-2-10(15)8-20/h2-7H,9H2,1H3,(H,21,22)
InChIKeyHXAJOPQBDXBRJP-UHFFFAOYSA-N
MW427.27 g/mol
LogP3.06
Rot. Bonds5

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

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate (PubChem CID 2503037) has the molecular formula C17H12Cl2N2O5S and a molecular weight of 427.27 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
PubChem CID2503037
Molecular FormulaC17H12Cl2N2O5S
Molecular Weight427.27 g/mol
Exact Mass425.98
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c1
InChIInChI=1S/C17H12Cl2N2O5S/c1-27(24,25)12-4-5-14(19)13(7-12)17(23)26-9-16(22)21-15-6-11(18)3-2-10(15)8-20/h2-7H,9H2,1H3,(H,21,22)
InChIKeyHXAJOPQBDXBRJP-UHFFFAOYSA-N
XLogP3.06
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670497
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503052
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2368499
[2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503213
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 7826005
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7764075
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2662041
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524372
[2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502676
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586763
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2391818

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate (CID 2503037) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate is CS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c1.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is HXAJOPQBDXBRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O5S/c1-27(24,25)12-4-5-14(19)13(7-12)17(23)26-9-16(22)21-15-6-11(18)3-2-10(15)8-20/h2-7H,9H2,1H3,(H,21,22).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 427.27 g/mol, XLogP of 3.06, 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] 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 2503037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).