[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate

C13H15ClN2O6S — CID 7466276

IUPAC[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
SMILESCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C13H15ClN2O6S/c1-7(11(17)16-13(19)15-2)22-12(18)9-6-8(23(3,20)21)4-5-10(9)14/h4-7H,1-3H3,(H2,15,16,17,19)/t7-/m1/s1
InChIKeyZNFWQWLXRHDSIN-SSDOTTSWSA-N
MW362.79 g/mol
LogP0.74
Rot. Bonds4

About [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate (PubChem CID 7466276) has the molecular formula C13H15ClN2O6S and a molecular weight of 362.79 g/mol. Its IUPAC name is [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
PubChem CID7466276
Molecular FormulaC13H15ClN2O6S
Molecular Weight362.79 g/mol
Exact Mass362.03
IUPAC Name[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
SMILESCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C13H15ClN2O6S/c1-7(11(17)16-13(19)15-2)22-12(18)9-6-8(23(3,20)21)4-5-10(9)14/h4-7H,1-3H3,(H2,15,16,17,19)/t7-/m1/s1
InChIKeyZNFWQWLXRHDSIN-SSDOTTSWSA-N
XLogP0.74
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514628
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7725973
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 8988481
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 8753061
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 2502868
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55422267
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 4542283
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16528820
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 2577290
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 16527062
1-O-methyl 2-O-[1-(methylcarbamoylamino)-1-oxopropan-2-yl] benzene-1,2-dicarboxylate
CID 56504468
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 16523243

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate (CID 7466276) is [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate is CNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is ZNFWQWLXRHDSIN-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H15ClN2O6S/c1-7(11(17)16-13(19)15-2)22-12(18)9-6-8(23(3,20)21)4-5-10(9)14/h4-7H,1-3H3,(H2,15,16,17,19)/t7-/m1/s1.
What are the key properties of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate?
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 362.79 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 7466276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).