[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate

C14H18N2O6S — CID 16514633

IUPAC[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H18N2O6S/c1-4-15-14(19)16-12(17)9(2)22-13(18)10-5-7-11(8-6-10)23(3,20)21/h5-9H,4H2,1-3H3,(H2,15,16,17,19)
InChIKeyWUHSDECLLCVECY-UHFFFAOYSA-N
MW342.37 g/mol
LogP0.48
Rot. Bonds5

About [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate (PubChem CID 16514633) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
PubChem CID16514633
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H18N2O6S/c1-4-15-14(19)16-12(17)9(2)22-13(18)10-5-7-11(8-6-10)23(3,20)21/h5-9H,4H2,1-3H3,(H2,15,16,17,19)
InChIKeyWUHSDECLLCVECY-UHFFFAOYSA-N
XLogP0.48
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 2557534
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514628
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 60625551
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 16522026
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 40619590
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 3976033
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 15978144
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 2585392
[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514558
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 2639961
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 4667647
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562979

Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
The IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate (CID 16514633) is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
The canonical SMILES for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate is CCNC(=O)NC(=O)C(C)OC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
The InChIKey is WUHSDECLLCVECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-4-15-14(19)16-12(17)9(2)22-13(18)10-5-7-11(8-6-10)23(3,20)21/h5-9H,4H2,1-3H3,(H2,15,16,17,19).
What are the key properties of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate has a molecular weight of 342.37 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 16514633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).