[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate

C16H12Cl3NO5S — CID 2503052

IUPAC[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C16H12Cl3NO5S/c1-26(23,24)10-3-5-12(18)11(7-10)16(22)25-8-15(21)20-14-6-9(17)2-4-13(14)19/h2-7H,8H2,1H3,(H,20,21)
InChIKeyFIVOSYNNYICWAB-UHFFFAOYSA-N
MW436.70 g/mol
LogP3.85
Rot. Bonds5

About [2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate

[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate (PubChem CID 2503052) has the molecular formula C16H12Cl3NO5S and a molecular weight of 436.70 g/mol. Its IUPAC name is [2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
PubChem CID2503052
Molecular FormulaC16H12Cl3NO5S
Molecular Weight436.70 g/mol
Exact Mass434.95
IUPAC Name[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C16H12Cl3NO5S/c1-26(23,24)10-3-5-12(18)11(7-10)16(22)25-8-15(21)20-14-6-9(17)2-4-13(14)19/h2-7H,8H2,1H3,(H,20,21)
InChIKeyFIVOSYNNYICWAB-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

Analyze [2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate (CID 2503052) is [2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for [2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate is CS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)c1.
What is the InChIKey of [2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is FIVOSYNNYICWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3NO5S/c1-26(23,24)10-3-5-12(18)11(7-10)16(22)25-8-15(21)20-14-6-9(17)2-4-13(14)19/h2-7H,8H2,1H3,(H,20,21).
What are the key properties of [2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate 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-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 2503052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).