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

C13H16N2O6S — CID 16514628

IUPAC[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H16N2O6S/c1-8(11(16)15-13(18)14-2)21-12(17)9-4-6-10(7-5-9)22(3,19)20/h4-8H,1-3H3,(H2,14,15,16,18)
InChIKeyIZXCWAQHRCMGCY-UHFFFAOYSA-N
MW328.35 g/mol
LogP0.09
Rot. Bonds4

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

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate (PubChem CID 16514628) has the molecular formula C13H16N2O6S and a molecular weight of 328.35 g/mol. Its IUPAC name is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
PubChem CID16514628
Molecular FormulaC13H16N2O6S
Molecular Weight328.35 g/mol
Exact Mass328.07
IUPAC Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H16N2O6S/c1-8(11(16)15-13(18)14-2)21-12(17)9-4-6-10(7-5-9)22(3,19)20/h4-8H,1-3H3,(H2,14,15,16,18)
InChIKeyIZXCWAQHRCMGCY-UHFFFAOYSA-N
XLogP0.09
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514633
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 7784744
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781123
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 7860454
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7466276
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834848
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751721
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 7290980
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 16527951
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985824
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744756
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methylsulfonylbenzoate
CID 2674531

Frequently Asked Questions

What is the IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
The IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate (CID 16514628) is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
The canonical SMILES for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate is CNC(=O)NC(=O)C(C)OC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
The InChIKey is IZXCWAQHRCMGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6S/c1-8(11(16)15-13(18)14-2)21-12(17)9-4-6-10(7-5-9)22(3,19)20/h4-8H,1-3H3,(H2,14,15,16,18).
What are the key properties of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate has a molecular weight of 328.35 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 16514628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).