ethyl 3-[3-fluoro-5-(methylsulfamoyl)phenyl]propanoate

C12H16FNO4S — CID 67058817

IUPACethyl 3-[3-fluoro-5-(methylsulfamoyl)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)cc(S(=O)(=O)NC)c1
InChIInChI=1S/C12H16FNO4S/c1-3-18-12(15)5-4-9-6-10(13)8-11(7-9)19(16,17)14-2/h6-8,14H,3-5H2,1-2H3
InChIKeyYXIPKYSIQZZLJM-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.23
Rot. Bonds6

About ethyl 3-[3-fluoro-5-(methylsulfamoyl)phenyl]propanoate

ethyl 3-[3-fluoro-5-(methylsulfamoyl)phenyl]propanoate (PubChem CID 67058817) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl 3-[3-fluoro-5-(methylsulfamoyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-fluoro-5-(methylsulfamoyl)phenyl]propanoate
PubChem CID67058817
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Nameethyl 3-[3-fluoro-5-(methylsulfamoyl)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)cc(S(=O)(=O)NC)c1
InChIInChI=1S/C12H16FNO4S/c1-3-18-12(15)5-4-9-6-10(13)8-11(7-9)19(16,17)14-2/h6-8,14H,3-5H2,1-2H3
InChIKeyYXIPKYSIQZZLJM-UHFFFAOYSA-N
XLogP1.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[3-fluoro-5-(methylsulfamoyl)phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-fluoro-5-(methylsulfamoyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[3-fluoro-5-(methylsulfamoyl)phenyl]propanoate (CID 67058817) is ethyl 3-[3-fluoro-5-(methylsulfamoyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-fluoro-5-(methylsulfamoyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-fluoro-5-(methylsulfamoyl)phenyl]propanoate is CCOC(=O)CCc1cc(F)cc(S(=O)(=O)NC)c1.
What is the InChIKey of ethyl 3-[3-fluoro-5-(methylsulfamoyl)phenyl]propanoate?
The InChIKey is YXIPKYSIQZZLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-3-18-12(15)5-4-9-6-10(13)8-11(7-9)19(16,17)14-2/h6-8,14H,3-5H2,1-2H3.
What are the key properties of ethyl 3-[3-fluoro-5-(methylsulfamoyl)phenyl]propanoate?
ethyl 3-[3-fluoro-5-(methylsulfamoyl)phenyl]propanoate has a molecular weight of 289.33 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-fluoro-5-(methylsulfamoyl)phenyl]propanoate is sourced from PubChem (CID 67058817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).