[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,6-dichlorobenzoate

C16H12Cl3NO5S — CID 2079476

IUPAC[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C16H12Cl3NO5S/c1-26(23,24)9-5-6-10(17)13(7-9)20-14(21)8-25-16(22)15-11(18)3-2-4-12(15)19/h2-7H,8H2,1H3,(H,20,21)
InChIKeyHXQBERVGDJRMLP-UHFFFAOYSA-N
MW436.70 g/mol
LogP3.85
Rot. Bonds5

About [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,6-dichlorobenzoate

[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,6-dichlorobenzoate (PubChem CID 2079476) has the molecular formula C16H12Cl3NO5S and a molecular weight of 436.70 g/mol. Its IUPAC name is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
PubChem CID2079476
Molecular FormulaC16H12Cl3NO5S
Molecular Weight436.70 g/mol
Exact Mass434.95
IUPAC Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C16H12Cl3NO5S/c1-26(23,24)9-5-6-10(17)13(7-9)20-14(21)8-25-16(22)15-11(18)3-2-4-12(15)19/h2-7H,8H2,1H3,(H,20,21)
InChIKeyHXQBERVGDJRMLP-UHFFFAOYSA-N
XLogP3.85
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.70
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,6-dichlorobenzoate?
The IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,6-dichlorobenzoate (CID 2079476) is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,6-dichlorobenzoate.
What is the SMILES notation for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,6-dichlorobenzoate?
The canonical SMILES for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,6-dichlorobenzoate is CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2c(Cl)cccc2Cl)c1.
What is the InChIKey of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,6-dichlorobenzoate?
The InChIKey is HXQBERVGDJRMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3NO5S/c1-26(23,24)9-5-6-10(17)13(7-9)20-14(21)8-25-16(22)15-11(18)3-2-4-12(15)19/h2-7H,8H2,1H3,(H,20,21).
What are the key properties of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,6-dichlorobenzoate?
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,6-dichlorobenzoate has a molecular weight of 436.70 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 2079476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).