[2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate

C21H25NO5S — CID 7753193

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C21H25NO5S/c1-4-16-7-6-8-17(5-2)20(16)22-19(23)13-27-21(24)18-11-9-15(10-12-18)14-28(3,25)26/h6-12H,4-5,13-14H2,1-3H3,(H,22,23)
InChIKeyDNEOMZARROUEEZ-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.15
Rot. Bonds8

About [2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate

[2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 7753193) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
PubChem CID7753193
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C21H25NO5S/c1-4-16-7-6-8-17(5-2)20(16)22-19(23)13-27-21(24)18-11-9-15(10-12-18)14-28(3,25)26/h6-12H,4-5,13-14H2,1-3H3,(H,22,23)
InChIKeyDNEOMZARROUEEZ-UHFFFAOYSA-N
XLogP3.15
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753232
[2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753162
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2636706
[2-(2-chloroanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753167
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796481
[2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 3952415
[2-(2,6-diethylanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 4802880
[2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 40550481
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744451
[2-(2,6-diethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615233
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2700968
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753188

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate (CID 7753193) is [2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate is CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(CS(C)(=O)=O)cc1.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is DNEOMZARROUEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-4-16-7-6-8-17(5-2)20(16)22-19(23)13-27-21(24)18-11-9-15(10-12-18)14-28(3,25)26/h6-12H,4-5,13-14H2,1-3H3,(H,22,23).
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 403.50 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 7753193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).