ethyl 2-(4-fluorophenyl)-6-hydroxy-4-[2-(methanesulfonamido)ethyl]-1-benzofuran-3-carboxylate

C20H20FNO6S — CID 122644514

IUPACethyl 2-(4-fluorophenyl)-6-hydroxy-4-[2-(methanesulfonamido)ethyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(O)cc(CCNS(C)(=O)=O)c12
InChIInChI=1S/C20H20FNO6S/c1-3-27-20(24)18-17-13(8-9-22-29(2,25)26)10-15(23)11-16(17)28-19(18)12-4-6-14(21)7-5-12/h4-7,10-11,22-23H,3,8-9H2,1-2H3
InChIKeySFSKWKNYKIYNGT-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.21
Rot. Bonds7

About ethyl 2-(4-fluorophenyl)-6-hydroxy-4-[2-(methanesulfonamido)ethyl]-1-benzofuran-3-carboxylate

ethyl 2-(4-fluorophenyl)-6-hydroxy-4-[2-(methanesulfonamido)ethyl]-1-benzofuran-3-carboxylate (PubChem CID 122644514) has the molecular formula C20H20FNO6S and a molecular weight of 421.45 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-6-hydroxy-4-[2-(methanesulfonamido)ethyl]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-6-hydroxy-4-[2-(methanesulfonamido)ethyl]-1-benzofuran-3-carboxylate
PubChem CID122644514
Molecular FormulaC20H20FNO6S
Molecular Weight421.45 g/mol
Exact Mass421.10
IUPAC Nameethyl 2-(4-fluorophenyl)-6-hydroxy-4-[2-(methanesulfonamido)ethyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(O)cc(CCNS(C)(=O)=O)c12
InChIInChI=1S/C20H20FNO6S/c1-3-27-20(24)18-17-13(8-9-22-29(2,25)26)10-15(23)11-16(17)28-19(18)12-4-6-14(21)7-5-12/h4-7,10-11,22-23H,3,8-9H2,1-2H3
InChIKeySFSKWKNYKIYNGT-UHFFFAOYSA-N
XLogP3.21
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-6-hydroxy-4-[2-(methanesulfonamido)ethyl]-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-6-hydroxy-4-[2-(methanesulfonamido)ethyl]-1-benzofuran-3-carboxylate (CID 122644514) is ethyl 2-(4-fluorophenyl)-6-hydroxy-4-[2-(methanesulfonamido)ethyl]-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-6-hydroxy-4-[2-(methanesulfonamido)ethyl]-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-6-hydroxy-4-[2-(methanesulfonamido)ethyl]-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(O)cc(CCNS(C)(=O)=O)c12.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-6-hydroxy-4-[2-(methanesulfonamido)ethyl]-1-benzofuran-3-carboxylate?
The InChIKey is SFSKWKNYKIYNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO6S/c1-3-27-20(24)18-17-13(8-9-22-29(2,25)26)10-15(23)11-16(17)28-19(18)12-4-6-14(21)7-5-12/h4-7,10-11,22-23H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-6-hydroxy-4-[2-(methanesulfonamido)ethyl]-1-benzofuran-3-carboxylate?
ethyl 2-(4-fluorophenyl)-6-hydroxy-4-[2-(methanesulfonamido)ethyl]-1-benzofuran-3-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-6-hydroxy-4-[2-(methanesulfonamido)ethyl]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 122644514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).