ethyl 3-[2-fluoro-3,4-dimethyl-6-(thiophen-2-ylsulfonylamino)phenyl]propanoate

C17H20FNO4S2 — CID 122648982

IUPACethyl 3-[2-fluoro-3,4-dimethyl-6-(thiophen-2-ylsulfonylamino)phenyl]propanoate
SMILESCCOC(=O)CCc1c(NS(=O)(=O)c2cccs2)cc(C)c(C)c1F
InChIInChI=1S/C17H20FNO4S2/c1-4-23-15(20)8-7-13-14(10-11(2)12(3)17(13)18)19-25(21,22)16-6-5-9-24-16/h5-6,9-10,19H,4,7-8H2,1-3H3
InChIKeyMCDFTSCWGRPSDL-UHFFFAOYSA-N
MW385.48 g/mol
LogP3.80
Rot. Bonds7

About ethyl 3-[2-fluoro-3,4-dimethyl-6-(thiophen-2-ylsulfonylamino)phenyl]propanoate

ethyl 3-[2-fluoro-3,4-dimethyl-6-(thiophen-2-ylsulfonylamino)phenyl]propanoate (PubChem CID 122648982) has the molecular formula C17H20FNO4S2 and a molecular weight of 385.48 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-3,4-dimethyl-6-(thiophen-2-ylsulfonylamino)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-3,4-dimethyl-6-(thiophen-2-ylsulfonylamino)phenyl]propanoate
PubChem CID122648982
Molecular FormulaC17H20FNO4S2
Molecular Weight385.48 g/mol
Exact Mass385.08
IUPAC Nameethyl 3-[2-fluoro-3,4-dimethyl-6-(thiophen-2-ylsulfonylamino)phenyl]propanoate
SMILESCCOC(=O)CCc1c(NS(=O)(=O)c2cccs2)cc(C)c(C)c1F
InChIInChI=1S/C17H20FNO4S2/c1-4-23-15(20)8-7-13-14(10-11(2)12(3)17(13)18)19-25(21,22)16-6-5-9-24-16/h5-6,9-10,19H,4,7-8H2,1-3H3
InChIKeyMCDFTSCWGRPSDL-UHFFFAOYSA-N
XLogP3.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-3,4-dimethyl-6-(thiophen-2-ylsulfonylamino)phenyl]propanoate?
The IUPAC name of ethyl 3-[2-fluoro-3,4-dimethyl-6-(thiophen-2-ylsulfonylamino)phenyl]propanoate (CID 122648982) is ethyl 3-[2-fluoro-3,4-dimethyl-6-(thiophen-2-ylsulfonylamino)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-fluoro-3,4-dimethyl-6-(thiophen-2-ylsulfonylamino)phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-fluoro-3,4-dimethyl-6-(thiophen-2-ylsulfonylamino)phenyl]propanoate is CCOC(=O)CCc1c(NS(=O)(=O)c2cccs2)cc(C)c(C)c1F.
What is the InChIKey of ethyl 3-[2-fluoro-3,4-dimethyl-6-(thiophen-2-ylsulfonylamino)phenyl]propanoate?
The InChIKey is MCDFTSCWGRPSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO4S2/c1-4-23-15(20)8-7-13-14(10-11(2)12(3)17(13)18)19-25(21,22)16-6-5-9-24-16/h5-6,9-10,19H,4,7-8H2,1-3H3.
What are the key properties of ethyl 3-[2-fluoro-3,4-dimethyl-6-(thiophen-2-ylsulfonylamino)phenyl]propanoate?
ethyl 3-[2-fluoro-3,4-dimethyl-6-(thiophen-2-ylsulfonylamino)phenyl]propanoate has a molecular weight of 385.48 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-fluoro-3,4-dimethyl-6-(thiophen-2-ylsulfonylamino)phenyl]propanoate is sourced from PubChem (CID 122648982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).