ethyl 3-[(2-bromo-4-fluorophenyl)sulfamoyl]propanoate

C11H13BrFNO4S — CID 61459014

IUPACethyl 3-[(2-bromo-4-fluorophenyl)sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)Nc1ccc(F)cc1Br
InChIInChI=1S/C11H13BrFNO4S/c1-2-18-11(15)5-6-19(16,17)14-10-4-3-8(13)7-9(10)12/h3-4,7,14H,2,5-6H2,1H3
InChIKeyOMPYOHQGENDFNH-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.28
Rot. Bonds6

About ethyl 3-[(2-bromo-4-fluorophenyl)sulfamoyl]propanoate

ethyl 3-[(2-bromo-4-fluorophenyl)sulfamoyl]propanoate (PubChem CID 61459014) has the molecular formula C11H13BrFNO4S and a molecular weight of 354.20 g/mol. Its IUPAC name is ethyl 3-[(2-bromo-4-fluorophenyl)sulfamoyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-bromo-4-fluorophenyl)sulfamoyl]propanoate
PubChem CID61459014
Molecular FormulaC11H13BrFNO4S
Molecular Weight354.20 g/mol
Exact Mass352.97
IUPAC Nameethyl 3-[(2-bromo-4-fluorophenyl)sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)Nc1ccc(F)cc1Br
InChIInChI=1S/C11H13BrFNO4S/c1-2-18-11(15)5-6-19(16,17)14-10-4-3-8(13)7-9(10)12/h3-4,7,14H,2,5-6H2,1H3
InChIKeyOMPYOHQGENDFNH-UHFFFAOYSA-N
XLogP2.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-bromo-4-fluorophenyl)sulfamoyl]propanoate?
The IUPAC name of ethyl 3-[(2-bromo-4-fluorophenyl)sulfamoyl]propanoate (CID 61459014) is ethyl 3-[(2-bromo-4-fluorophenyl)sulfamoyl]propanoate.
What is the SMILES notation for ethyl 3-[(2-bromo-4-fluorophenyl)sulfamoyl]propanoate?
The canonical SMILES for ethyl 3-[(2-bromo-4-fluorophenyl)sulfamoyl]propanoate is CCOC(=O)CCS(=O)(=O)Nc1ccc(F)cc1Br.
What is the InChIKey of ethyl 3-[(2-bromo-4-fluorophenyl)sulfamoyl]propanoate?
The InChIKey is OMPYOHQGENDFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO4S/c1-2-18-11(15)5-6-19(16,17)14-10-4-3-8(13)7-9(10)12/h3-4,7,14H,2,5-6H2,1H3.
What are the key properties of ethyl 3-[(2-bromo-4-fluorophenyl)sulfamoyl]propanoate?
ethyl 3-[(2-bromo-4-fluorophenyl)sulfamoyl]propanoate has a molecular weight of 354.20 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-bromo-4-fluorophenyl)sulfamoyl]propanoate is sourced from PubChem (CID 61459014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).