2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylsulfonylacetyl)phenyl]-1-benzofuran-3-carboxamide

C25H20FNO5S — CID 58472538

IUPAC2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylsulfonylacetyl)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)CS(C)(=O)=O)c3)cc12
InChIInChI=1S/C25H20FNO5S/c1-27-25(29)23-20-13-17(16-4-3-5-18(12-16)21(28)14-33(2,30)31)8-11-22(20)32-24(23)15-6-9-19(26)10-7-15/h3-13H,14H2,1-2H3,(H,27,29)
InChIKeyGXKXYXDTHXMVSO-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.49
Rot. Bonds6

About 2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylsulfonylacetyl)phenyl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylsulfonylacetyl)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 58472538) has the molecular formula C25H20FNO5S and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylsulfonylacetyl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylsulfonylacetyl)phenyl]-1-benzofuran-3-carboxamide
PubChem CID58472538
Molecular FormulaC25H20FNO5S
Molecular Weight465.50 g/mol
Exact Mass465.10
IUPAC Name2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylsulfonylacetyl)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)CS(C)(=O)=O)c3)cc12
InChIInChI=1S/C25H20FNO5S/c1-27-25(29)23-20-13-17(16-4-3-5-18(12-16)21(28)14-33(2,30)31)8-11-22(20)32-24(23)15-6-9-19(26)10-7-15/h3-13H,14H2,1-2H3,(H,27,29)
InChIKeyGXKXYXDTHXMVSO-UHFFFAOYSA-N
XLogP4.49
TPSA93.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylsulfonylacetyl)phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylsulfonylacetyl)phenyl]-1-benzofuran-3-carboxamide (CID 58472538) is 2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylsulfonylacetyl)phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylsulfonylacetyl)phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylsulfonylacetyl)phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)CS(C)(=O)=O)c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylsulfonylacetyl)phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is GXKXYXDTHXMVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO5S/c1-27-25(29)23-20-13-17(16-4-3-5-18(12-16)21(28)14-33(2,30)31)8-11-22(20)32-24(23)15-6-9-19(26)10-7-15/h3-13H,14H2,1-2H3,(H,27,29).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylsulfonylacetyl)phenyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylsulfonylacetyl)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylsulfonylacetyl)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 58472538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).