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

C13H15NO5S — CID 7725286

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccccc1C(=O)OCC(=O)NC1CC1
InChIInChI=1S/C13H15NO5S/c1-20(17,18)11-5-3-2-4-10(11)13(16)19-8-12(15)14-9-6-7-9/h2-5,9H,6-8H2,1H3,(H,14,15)
InChIKeyCXMPELNVPBEBQU-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.53
Rot. Bonds5

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

[2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate (PubChem CID 7725286) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
PubChem CID7725286
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccccc1C(=O)OCC(=O)NC1CC1
InChIInChI=1S/C13H15NO5S/c1-20(17,18)11-5-3-2-4-10(11)13(16)19-8-12(15)14-9-6-7-9/h2-5,9H,6-8H2,1H3,(H,14,15)
InChIKeyCXMPELNVPBEBQU-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

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Related Compounds

[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725538
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724731
[2-(cyclopropylamino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 7806939
[2-(cyclopropylamino)-2-oxoethyl] 2-methoxybenzoate
CID 2715031
[2-(methylcarbamoylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724769
[2-(cyclopropylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658293
[2-(2-methylpropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18080442
[2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfonylbenzoate
CID 18080788
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 16543862
[2-(cyclopropylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528872
[2-(cyclopropylamino)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 2568997
[2-(cyclopentylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7671223

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate (CID 7725286) is [2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate is CS(=O)(=O)c1ccccc1C(=O)OCC(=O)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate?
The InChIKey is CXMPELNVPBEBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-20(17,18)11-5-3-2-4-10(11)13(16)19-8-12(15)14-9-6-7-9/h2-5,9H,6-8H2,1H3,(H,14,15).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate?
[2-(cyclopropylamino)-2-oxoethyl] 2-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] 2-methylsulfonylbenzoate is sourced from PubChem (CID 7725286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).