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

C13H18FNO4S — CID 58873606

IUPACethyl 2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(NS(=O)(=O)CC)c(F)c1
InChIInChI=1S/C13H18FNO4S/c1-4-19-13(16)9(3)10-6-7-12(11(14)8-10)15-20(17,18)5-2/h6-9,15H,4-5H2,1-3H3
InChIKeyVOEVOTWAFDWIDQ-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.25
Rot. Bonds6

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

ethyl 2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanoate (PubChem CID 58873606) has the molecular formula C13H18FNO4S and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanoate
PubChem CID58873606
Molecular FormulaC13H18FNO4S
Molecular Weight303.36 g/mol
Exact Mass303.09
IUPAC Nameethyl 2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(NS(=O)(=O)CC)c(F)c1
InChIInChI=1S/C13H18FNO4S/c1-4-19-13(16)9(3)10-6-7-12(11(14)8-10)15-20(17,18)5-2/h6-9,15H,4-5H2,1-3H3
InChIKeyVOEVOTWAFDWIDQ-UHFFFAOYSA-N
XLogP2.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanoate?
The IUPAC name of ethyl 2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanoate (CID 58873606) is ethyl 2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanoate?
The canonical SMILES for ethyl 2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanoate is CCOC(=O)C(C)c1ccc(NS(=O)(=O)CC)c(F)c1.
What is the InChIKey of ethyl 2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanoate?
The InChIKey is VOEVOTWAFDWIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-4-19-13(16)9(3)10-6-7-12(11(14)8-10)15-20(17,18)5-2/h6-9,15H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanoate?
ethyl 2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanoate has a molecular weight of 303.36 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanoate is sourced from PubChem (CID 58873606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).