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

C13H15NO5S — CID 2528872

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CC2)c1
InChIInChI=1S/C13H15NO5S/c1-20(17,18)11-4-2-3-9(7-11)13(16)19-8-12(15)14-10-5-6-10/h2-4,7,10H,5-6,8H2,1H3,(H,14,15)
InChIKeyKSACPTHQSIQNQD-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.53
Rot. Bonds5

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

[2-(cyclopropylamino)-2-oxoethyl] 3-methylsulfonylbenzoate (PubChem CID 2528872) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
PubChem CID2528872
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CC2)c1
InChIInChI=1S/C13H15NO5S/c1-20(17,18)11-4-2-3-9(7-11)13(16)19-8-12(15)14-10-5-6-10/h2-4,7,10H,5-6,8H2,1H3,(H,14,15)
InChIKeyKSACPTHQSIQNQD-UHFFFAOYSA-N
XLogP0.53
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(cyclopropylamino)-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-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528897
[2-(cyclopropylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511239
[2-(carbamoylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528542
[2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528487
[2-(cyclopropylamino)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 2579762
[2-(cyclopentylamino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753771
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 42970407
N-cyclopropyl-3-methylsulfonylbenzamide
CID 18105935
[2-(cyclopentylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2706798
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 7768037
[2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528821
[2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528834

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 3-methylsulfonylbenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 3-methylsulfonylbenzoate (CID 2528872) is [2-(cyclopropylamino)-2-oxoethyl] 3-methylsulfonylbenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 3-methylsulfonylbenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 3-methylsulfonylbenzoate is CS(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CC2)c1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 3-methylsulfonylbenzoate?
The InChIKey is KSACPTHQSIQNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-20(17,18)11-4-2-3-9(7-11)13(16)19-8-12(15)14-10-5-6-10/h2-4,7,10H,5-6,8H2,1H3,(H,14,15).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 3-methylsulfonylbenzoate?
[2-(cyclopropylamino)-2-oxoethyl] 3-methylsulfonylbenzoate has a molecular weight of 297.33 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 3-methylsulfonylbenzoate is sourced from PubChem (CID 2528872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).