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

C11H12N2O6S — CID 2528542

IUPAC[2-(carbamoylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(N)=O)c1
InChIInChI=1S/C11H12N2O6S/c1-20(17,18)8-4-2-3-7(5-8)10(15)19-6-9(14)13-11(12)16/h2-5H,6H2,1H3,(H3,12,13,14,16)
InChIKeyYSMBNUKJZZUOSB-UHFFFAOYSA-N
MW300.29 g/mol
LogP-0.56
Rot. Bonds4

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

[2-(carbamoylamino)-2-oxoethyl] 3-methylsulfonylbenzoate (PubChem CID 2528542) has the molecular formula C11H12N2O6S and a molecular weight of 300.29 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
PubChem CID2528542
Molecular FormulaC11H12N2O6S
Molecular Weight300.29 g/mol
Exact Mass300.04
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(N)=O)c1
InChIInChI=1S/C11H12N2O6S/c1-20(17,18)8-4-2-3-7(5-8)10(15)19-6-9(14)13-11(12)16/h2-5H,6H2,1H3,(H3,12,13,14,16)
InChIKeyYSMBNUKJZZUOSB-UHFFFAOYSA-N
XLogP-0.56
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528487
[2-(cyclopropylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528872
[2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528821
[2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528834
[2-(carbamoylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521625
[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 41163177
methyl 3-methylsulfonylbenzoate
CID 6432252
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528831
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528366
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 42209148
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-methylsulfonylbenzoate
CID 2528846
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 41163193

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-methylsulfonylbenzoate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-methylsulfonylbenzoate (CID 2528542) is [2-(carbamoylamino)-2-oxoethyl] 3-methylsulfonylbenzoate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 3-methylsulfonylbenzoate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 3-methylsulfonylbenzoate is CS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(N)=O)c1.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 3-methylsulfonylbenzoate?
The InChIKey is YSMBNUKJZZUOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6S/c1-20(17,18)8-4-2-3-7(5-8)10(15)19-6-9(14)13-11(12)16/h2-5H,6H2,1H3,(H3,12,13,14,16).
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 3-methylsulfonylbenzoate?
[2-(carbamoylamino)-2-oxoethyl] 3-methylsulfonylbenzoate has a molecular weight of 300.29 g/mol, XLogP of -0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] 3-methylsulfonylbenzoate is sourced from PubChem (CID 2528542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).