[2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate

C12H15NO5S — CID 2528487

IUPAC[2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCCNC(=O)COC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H15NO5S/c1-3-13-11(14)8-18-12(15)9-5-4-6-10(7-9)19(2,16)17/h4-7H,3,8H2,1-2H3,(H,13,14)
InChIKeyRCUNAUQUKZPLKW-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.38
Rot. Bonds5

About [2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate

[2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate (PubChem CID 2528487) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is [2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
PubChem CID2528487
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name[2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCCNC(=O)COC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H15NO5S/c1-3-13-11(14)8-18-12(15)9-5-4-6-10(7-9)19(2,16)17/h4-7H,3,8H2,1-2H3,(H,13,14)
InChIKeyRCUNAUQUKZPLKW-UHFFFAOYSA-N
XLogP0.38
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528542
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528366
[2-(cyclopropylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528872
[2-(ethylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2706772
[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 41163177
[2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528821
[2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528834
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-methylsulfonylbenzoate
CID 2528846
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 41163193
[2-(ethylamino)-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 2610488
methyl 3-methylsulfonylbenzoate
CID 6432252

Frequently Asked Questions

What is the IUPAC name of [2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate?
The IUPAC name of [2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate (CID 2528487) is [2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate.
What is the SMILES notation for [2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate?
The canonical SMILES for [2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate is CCNC(=O)COC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of [2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate?
The InChIKey is RCUNAUQUKZPLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-3-13-11(14)8-18-12(15)9-5-4-6-10(7-9)19(2,16)17/h4-7H,3,8H2,1-2H3,(H,13,14).
What are the key properties of [2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate?
[2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate has a molecular weight of 285.32 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate is sourced from PubChem (CID 2528487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).