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

C18H18ClNO6S — CID 2662062

IUPAC[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C18H18ClNO6S/c1-3-25-16-7-5-4-6-13(16)18(22)26-11-17(21)20-15-10-12(27(2,23)24)8-9-14(15)19/h4-10H,3,11H2,1-2H3,(H,20,21)
InChIKeyCPZOLAMVKDCZOO-UHFFFAOYSA-N
MW411.86 g/mol
LogP2.94
Rot. Bonds7

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

[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-ethoxybenzoate (PubChem CID 2662062) has the molecular formula C18H18ClNO6S and a molecular weight of 411.86 g/mol. Its IUPAC name is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-ethoxybenzoate.

Molecular Properties

Compound Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-ethoxybenzoate
PubChem CID2662062
Molecular FormulaC18H18ClNO6S
Molecular Weight411.86 g/mol
Exact Mass411.05
IUPAC Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C18H18ClNO6S/c1-3-25-16-7-5-4-6-13(16)18(22)26-11-17(21)20-15-10-12(27(2,23)24)8-9-14(15)19/h4-10H,3,11H2,1-2H3,(H,20,21)
InChIKeyCPZOLAMVKDCZOO-UHFFFAOYSA-N
XLogP2.94
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-iodobenzoate
CID 2662027
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2662050
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503052
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 7758284
[2-(2-ethoxyanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523972
[2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503213
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 2353347
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2662070
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871878
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2662150
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 7729248
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2662041

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-ethoxybenzoate?
The IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-ethoxybenzoate (CID 2662062) is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-ethoxybenzoate.
What is the SMILES notation for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-ethoxybenzoate?
The canonical SMILES for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-ethoxybenzoate is CCOc1ccccc1C(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-ethoxybenzoate?
The InChIKey is CPZOLAMVKDCZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO6S/c1-3-25-16-7-5-4-6-13(16)18(22)26-11-17(21)20-15-10-12(27(2,23)24)8-9-14(15)19/h4-10H,3,11H2,1-2H3,(H,20,21).
What are the key properties of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-ethoxybenzoate?
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-ethoxybenzoate has a molecular weight of 411.86 g/mol, XLogP of 2.94, 7 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] 2-ethoxybenzoate is sourced from PubChem (CID 2662062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).