[2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate

C12H15ClN2O5S — CID 2453772

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCC(C)NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C12H15ClN2O5S/c1-7(2)15-11(16)6-20-12(17)8-3-4-9(13)10(5-8)21(14,18)19/h3-5,7H,6H2,1-2H3,(H,15,16)(H2,14,18,19)
InChIKeyLKOQFMYSSPQCGP-UHFFFAOYSA-N
MW334.78 g/mol
LogP0.67
Rot. Bonds5

About [2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate

[2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 2453772) has the molecular formula C12H15ClN2O5S and a molecular weight of 334.78 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate
PubChem CID2453772
Molecular FormulaC12H15ClN2O5S
Molecular Weight334.78 g/mol
Exact Mass334.04
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCC(C)NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C12H15ClN2O5S/c1-7(2)15-11(16)6-20-12(17)8-3-4-9(13)10(5-8)21(14,18)19/h3-5,7H,6H2,1-2H3,(H,15,16)(H2,14,18,19)
InChIKeyLKOQFMYSSPQCGP-UHFFFAOYSA-N
XLogP0.67
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate (CID 2453772) is [2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate is CC(C)NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is LKOQFMYSSPQCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5S/c1-7(2)15-11(16)6-20-12(17)8-3-4-9(13)10(5-8)21(14,18)19/h3-5,7H,6H2,1-2H3,(H,15,16)(H2,14,18,19).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate?
[2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 334.78 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 2453772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).