[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

C19H20N2O6S — CID 27749316

IUPAC[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)OCC(=O)NC(=O)NCc2ccccc2)c1
InChIInChI=1S/C19H20N2O6S/c1-28(25,26)13-15-8-5-9-16(10-15)18(23)27-12-17(22)21-19(24)20-11-14-6-3-2-4-7-14/h2-10H,11-13H2,1H3,(H2,20,21,22,24)
InChIKeyIHMPUHPBVIQUEI-UHFFFAOYSA-N
MW404.44 g/mol
LogP1.41
Rot. Bonds7

About [2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (PubChem CID 27749316) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is [2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
PubChem CID27749316
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)OCC(=O)NC(=O)NCc2ccccc2)c1
InChIInChI=1S/C19H20N2O6S/c1-28(25,26)13-15-8-5-9-16(10-15)18(23)27-12-17(22)21-19(24)20-11-14-6-3-2-4-7-14/h2-10H,11-13H2,1H3,(H2,20,21,22,24)
InChIKeyIHMPUHPBVIQUEI-UHFFFAOYSA-N
XLogP1.41
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
CID 8836877
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8974531
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836797
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577473
[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836765
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836641
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622462
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8633296
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836882
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 46825669
[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749348
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836975

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (CID 27749316) is [2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate is CS(=O)(=O)Cc1cccc(C(=O)OCC(=O)NC(=O)NCc2ccccc2)c1.
What is the InChIKey of [2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The InChIKey is IHMPUHPBVIQUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-28(25,26)13-15-8-5-9-16(10-15)18(23)27-12-17(22)21-19(24)20-11-14-6-3-2-4-7-14/h2-10H,11-13H2,1H3,(H2,20,21,22,24).
What are the key properties of [2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate has a molecular weight of 404.44 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 27749316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).