ethyl 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]propanoate

C14H20FNO4S — CID 58873259

IUPACethyl 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(NS(=O)(=O)C(C)C)c(F)c1
InChIInChI=1S/C14H20FNO4S/c1-5-20-14(17)10(4)11-6-7-13(12(15)8-11)16-21(18,19)9(2)3/h6-10,16H,5H2,1-4H3
InChIKeyJWULIZLOGJHVBR-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.64
Rot. Bonds6

About ethyl 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]propanoate

ethyl 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]propanoate (PubChem CID 58873259) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is ethyl 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]propanoate
PubChem CID58873259
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Nameethyl 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(NS(=O)(=O)C(C)C)c(F)c1
InChIInChI=1S/C14H20FNO4S/c1-5-20-14(17)10(4)11-6-7-13(12(15)8-11)16-21(18,19)9(2)3/h6-10,16H,5H2,1-4H3
InChIKeyJWULIZLOGJHVBR-UHFFFAOYSA-N
XLogP2.64
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]propanoate?
The IUPAC name of ethyl 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]propanoate (CID 58873259) is ethyl 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]propanoate.
What is the SMILES notation for ethyl 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]propanoate?
The canonical SMILES for ethyl 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]propanoate is CCOC(=O)C(C)c1ccc(NS(=O)(=O)C(C)C)c(F)c1.
What is the InChIKey of ethyl 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]propanoate?
The InChIKey is JWULIZLOGJHVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-5-20-14(17)10(4)11-6-7-13(12(15)8-11)16-21(18,19)9(2)3/h6-10,16H,5H2,1-4H3.
What are the key properties of ethyl 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]propanoate?
ethyl 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]propanoate has a molecular weight of 317.38 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]propanoate is sourced from PubChem (CID 58873259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).