[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-cyanobenzoate

C17H13ClN2O5S — CID 2662041

IUPAC[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-cyanobenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C17H13ClN2O5S/c1-26(23,24)13-6-7-14(18)15(8-13)20-16(21)10-25-17(22)12-4-2-11(9-19)3-5-12/h2-8H,10H2,1H3,(H,20,21)
InChIKeyFBDZVWIQLCQKGK-UHFFFAOYSA-N
MW392.82 g/mol
LogP2.41
Rot. Bonds5

About [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-cyanobenzoate

[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-cyanobenzoate (PubChem CID 2662041) has the molecular formula C17H13ClN2O5S and a molecular weight of 392.82 g/mol. Its IUPAC name is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-cyanobenzoate
PubChem CID2662041
Molecular FormulaC17H13ClN2O5S
Molecular Weight392.82 g/mol
Exact Mass392.02
IUPAC Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-cyanobenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C17H13ClN2O5S/c1-26(23,24)13-6-7-14(18)15(8-13)20-16(21)10-25-17(22)12-4-2-11(9-19)3-5-12/h2-8H,10H2,1H3,(H,20,21)
InChIKeyFBDZVWIQLCQKGK-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

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Related Compounds

[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871878
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2662154
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670497
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2662068
[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 4-cyanobenzoate
CID 7716966
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503037
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503052
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 55404196
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2662070
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-iodobenzoate
CID 2662027
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592675
3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid
CID 62232235

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-cyanobenzoate (CID 2662041) is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-cyanobenzoate is CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(C#N)cc2)c1.
What is the InChIKey of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is FBDZVWIQLCQKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O5S/c1-26(23,24)13-6-7-14(18)15(8-13)20-16(21)10-25-17(22)12-4-2-11(9-19)3-5-12/h2-8H,10H2,1H3,(H,20,21).
What are the key properties of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-cyanobenzoate?
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-cyanobenzoate 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-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 2662041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).