[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulfamoyl)benzoate

C14H14N2O5S — CID 5170457

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc[nH]2)c1
InChIInChI=1S/C14H14N2O5S/c1-15-22(19,20)11-5-2-4-10(8-11)14(18)21-9-13(17)12-6-3-7-16-12/h2-8,15-16H,9H2,1H3
InChIKeyNLEPUZOSVZOFCF-UHFFFAOYSA-N
MW322.34 g/mol
LogP0.96
Rot. Bonds6

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulfamoyl)benzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 5170457) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulfamoyl)benzoate
PubChem CID5170457
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc[nH]2)c1
InChIInChI=1S/C14H14N2O5S/c1-15-22(19,20)11-5-2-4-10(8-11)14(18)21-9-13(17)12-6-3-7-16-12/h2-8,15-16H,9H2,1H3
InChIKeyNLEPUZOSVZOFCF-UHFFFAOYSA-N
XLogP0.96
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulfamoyl)benzoate (CID 5170457) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc[nH]2)c1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is NLEPUZOSVZOFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-15-22(19,20)11-5-2-4-10(8-11)14(18)21-9-13(17)12-6-3-7-16-12/h2-8,15-16H,9H2,1H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulfamoyl)benzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 322.34 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 5170457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).