[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-benzamidoacetate

C18H17ClN2O6S — CID 2438292

IUPAC[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-benzamidoacetate
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)c2ccccc2)c1
InChIInChI=1S/C18H17ClN2O6S/c1-28(25,26)13-7-8-14(19)15(9-13)21-16(22)11-27-17(23)10-20-18(24)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,20,24)(H,21,22)
InChIKeyQJRBDMJZICRUQL-UHFFFAOYSA-N
MW424.86 g/mol
LogP1.66
Rot. Bonds7

About [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-benzamidoacetate

[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-benzamidoacetate (PubChem CID 2438292) has the molecular formula C18H17ClN2O6S and a molecular weight of 424.86 g/mol. Its IUPAC name is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-benzamidoacetate.

Molecular Properties

Compound Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-benzamidoacetate
PubChem CID2438292
Molecular FormulaC18H17ClN2O6S
Molecular Weight424.86 g/mol
Exact Mass424.05
IUPAC Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-benzamidoacetate
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)c2ccccc2)c1
InChIInChI=1S/C18H17ClN2O6S/c1-28(25,26)13-7-8-14(19)15(9-13)21-16(22)11-27-17(23)10-20-18(24)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,20,24)(H,21,22)
InChIKeyQJRBDMJZICRUQL-UHFFFAOYSA-N
XLogP1.66
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-benzamidoacetate?
The IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-benzamidoacetate (CID 2438292) is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-benzamidoacetate.
What is the SMILES notation for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-benzamidoacetate?
The canonical SMILES for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-benzamidoacetate is CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)c2ccccc2)c1.
What is the InChIKey of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-benzamidoacetate?
The InChIKey is QJRBDMJZICRUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6S/c1-28(25,26)13-7-8-14(19)15(9-13)21-16(22)11-27-17(23)10-20-18(24)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,20,24)(H,21,22).
What are the key properties of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-benzamidoacetate?
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-benzamidoacetate has a molecular weight of 424.86 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-benzamidoacetate is sourced from PubChem (CID 2438292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).