ethyl 2-[4-(dimethylsulfamoyl)-3-fluorophenyl]propanoate

C13H18FNO4S — CID 59826862

IUPACethyl 2-[4-(dimethylsulfamoyl)-3-fluorophenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(S(=O)(=O)N(C)C)c(F)c1
InChIInChI=1S/C13H18FNO4S/c1-5-19-13(16)9(2)10-6-7-12(11(14)8-10)20(17,18)15(3)4/h6-9H,5H2,1-4H3
InChIKeySVGOEUVDKJPUFR-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.74
Rot. Bonds5

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

ethyl 2-[4-(dimethylsulfamoyl)-3-fluorophenyl]propanoate (PubChem CID 59826862) has the molecular formula C13H18FNO4S and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 2-[4-(dimethylsulfamoyl)-3-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-(dimethylsulfamoyl)-3-fluorophenyl]propanoate
PubChem CID59826862
Molecular FormulaC13H18FNO4S
Molecular Weight303.36 g/mol
Exact Mass303.09
IUPAC Nameethyl 2-[4-(dimethylsulfamoyl)-3-fluorophenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(S(=O)(=O)N(C)C)c(F)c1
InChIInChI=1S/C13H18FNO4S/c1-5-19-13(16)9(2)10-6-7-12(11(14)8-10)20(17,18)15(3)4/h6-9H,5H2,1-4H3
InChIKeySVGOEUVDKJPUFR-UHFFFAOYSA-N
XLogP1.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(dimethylsulfamoyl)-3-fluorophenyl]propanoate?
The IUPAC name of ethyl 2-[4-(dimethylsulfamoyl)-3-fluorophenyl]propanoate (CID 59826862) is ethyl 2-[4-(dimethylsulfamoyl)-3-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 2-[4-(dimethylsulfamoyl)-3-fluorophenyl]propanoate?
The canonical SMILES for ethyl 2-[4-(dimethylsulfamoyl)-3-fluorophenyl]propanoate is CCOC(=O)C(C)c1ccc(S(=O)(=O)N(C)C)c(F)c1.
What is the InChIKey of ethyl 2-[4-(dimethylsulfamoyl)-3-fluorophenyl]propanoate?
The InChIKey is SVGOEUVDKJPUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-5-19-13(16)9(2)10-6-7-12(11(14)8-10)20(17,18)15(3)4/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 2-[4-(dimethylsulfamoyl)-3-fluorophenyl]propanoate?
ethyl 2-[4-(dimethylsulfamoyl)-3-fluorophenyl]propanoate has a molecular weight of 303.36 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(dimethylsulfamoyl)-3-fluorophenyl]propanoate is sourced from PubChem (CID 59826862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).