4-(3-fluoro-4-methylsulfonylphenoxy)-2-(methoxymethyl)-2-methyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide

C23H24FN3O6S — CID 59560001

IUPAC4-(3-fluoro-4-methylsulfonylphenoxy)-2-(methoxymethyl)-2-methyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
SMILESCOCC1(C)Cc2c(Oc3ccc(S(C)(=O)=O)c(F)c3)cc(C(=O)Nc3ccn(C)n3)cc2O1
InChIInChI=1S/C23H24FN3O6S/c1-23(13-31-3)12-16-18(32-15-5-6-20(17(24)11-15)34(4,29)30)9-14(10-19(16)33-23)22(28)25-21-7-8-27(2)26-21/h5-11H,12-13H2,1-4H3,(H,25,26,28)
InChIKeyIELBJYOZWPLRMJ-UHFFFAOYSA-N
MW489.53 g/mol
LogP3.35
Rot. Bonds7

About 4-(3-fluoro-4-methylsulfonylphenoxy)-2-(methoxymethyl)-2-methyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide

4-(3-fluoro-4-methylsulfonylphenoxy)-2-(methoxymethyl)-2-methyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide (PubChem CID 59560001) has the molecular formula C23H24FN3O6S and a molecular weight of 489.53 g/mol. Its IUPAC name is 4-(3-fluoro-4-methylsulfonylphenoxy)-2-(methoxymethyl)-2-methyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide.

Molecular Properties

Compound Name4-(3-fluoro-4-methylsulfonylphenoxy)-2-(methoxymethyl)-2-methyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
PubChem CID59560001
Molecular FormulaC23H24FN3O6S
Molecular Weight489.53 g/mol
Exact Mass489.14
IUPAC Name4-(3-fluoro-4-methylsulfonylphenoxy)-2-(methoxymethyl)-2-methyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
SMILESCOCC1(C)Cc2c(Oc3ccc(S(C)(=O)=O)c(F)c3)cc(C(=O)Nc3ccn(C)n3)cc2O1
InChIInChI=1S/C23H24FN3O6S/c1-23(13-31-3)12-16-18(32-15-5-6-20(17(24)11-15)34(4,29)30)9-14(10-19(16)33-23)22(28)25-21-7-8-27(2)26-21/h5-11H,12-13H2,1-4H3,(H,25,26,28)
InChIKeyIELBJYOZWPLRMJ-UHFFFAOYSA-N
XLogP3.35
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methylsulfonylphenoxy)-2-(methoxymethyl)-2-methyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
The IUPAC name of 4-(3-fluoro-4-methylsulfonylphenoxy)-2-(methoxymethyl)-2-methyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide (CID 59560001) is 4-(3-fluoro-4-methylsulfonylphenoxy)-2-(methoxymethyl)-2-methyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide.
What is the SMILES notation for 4-(3-fluoro-4-methylsulfonylphenoxy)-2-(methoxymethyl)-2-methyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
The canonical SMILES for 4-(3-fluoro-4-methylsulfonylphenoxy)-2-(methoxymethyl)-2-methyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide is COCC1(C)Cc2c(Oc3ccc(S(C)(=O)=O)c(F)c3)cc(C(=O)Nc3ccn(C)n3)cc2O1.
What is the InChIKey of 4-(3-fluoro-4-methylsulfonylphenoxy)-2-(methoxymethyl)-2-methyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
The InChIKey is IELBJYOZWPLRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O6S/c1-23(13-31-3)12-16-18(32-15-5-6-20(17(24)11-15)34(4,29)30)9-14(10-19(16)33-23)22(28)25-21-7-8-27(2)26-21/h5-11H,12-13H2,1-4H3,(H,25,26,28).
What are the key properties of 4-(3-fluoro-4-methylsulfonylphenoxy)-2-(methoxymethyl)-2-methyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
4-(3-fluoro-4-methylsulfonylphenoxy)-2-(methoxymethyl)-2-methyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide has a molecular weight of 489.53 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methylsulfonylphenoxy)-2-(methoxymethyl)-2-methyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide is sourced from PubChem (CID 59560001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).