2-(difluoromethyl)-N-(1-methylpyrazol-3-yl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxamide

C21H17F2N3O5S — CID 66756511

IUPAC2-(difluoromethyl)-N-(1-methylpyrazol-3-yl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxamide
SMILESCn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)c3cc(C(F)F)oc3c2)n1
InChIInChI=1S/C21H17F2N3O5S/c1-26-8-7-19(25-26)24-21(27)12-9-16(15-11-18(20(22)23)31-17(15)10-12)30-13-3-5-14(6-4-13)32(2,28)29/h3-11,20H,1-2H3,(H,24,25,27)
InChIKeyKVLJRONWIMACRJ-UHFFFAOYSA-N
MW461.45 g/mol
LogP4.55
Rot. Bonds6

About 2-(difluoromethyl)-N-(1-methylpyrazol-3-yl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxamide

2-(difluoromethyl)-N-(1-methylpyrazol-3-yl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxamide (PubChem CID 66756511) has the molecular formula C21H17F2N3O5S and a molecular weight of 461.45 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-(1-methylpyrazol-3-yl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-N-(1-methylpyrazol-3-yl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxamide
PubChem CID66756511
Molecular FormulaC21H17F2N3O5S
Molecular Weight461.45 g/mol
Exact Mass461.09
IUPAC Name2-(difluoromethyl)-N-(1-methylpyrazol-3-yl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxamide
SMILESCn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)c3cc(C(F)F)oc3c2)n1
InChIInChI=1S/C21H17F2N3O5S/c1-26-8-7-19(25-26)24-21(27)12-9-16(15-11-18(20(22)23)31-17(15)10-12)30-13-3-5-14(6-4-13)32(2,28)29/h3-11,20H,1-2H3,(H,24,25,27)
InChIKeyKVLJRONWIMACRJ-UHFFFAOYSA-N
XLogP4.55
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-N-(5-methylpyrazin-2-yl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxamide
CID 90665737
2-ethyl-N-(5-methyl-2-pyridinyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxamide
CID 59559979
2-[(2R)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-6-(4-methylsulfonylphenoxy)pyridine-4-carboxamide
CID 67489794
2-(methoxymethyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxamide
CID 66755992
4-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzofuran-6-carboxamide
CID 59560300
6-N-(5-methoxypyrazin-2-yl)-2-N,2-N-dimethyl-4-(4-methylsulfonylphenoxy)-1-benzofuran-2,6-dicarboxamide
CID 66755886
3-(2-fluoro-4-methylsulfonylphenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 59025389
2-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-(4-methylsulfonyloxyphenoxy)phenoxy]propanoic acid
CID 174489068
4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-N-(1-methylpyrazol-3-yl)-1-benzothiophene-6-carboxamide
CID 59560107
4-(3-fluoro-4-methylsulfonylphenoxy)-2-(methoxymethyl)-2-methyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
CID 59560001
3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide
CID 25096254
2-(bromomethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid
CID 70662602

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-(1-methylpyrazol-3-yl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxamide?
The IUPAC name of 2-(difluoromethyl)-N-(1-methylpyrazol-3-yl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxamide (CID 66756511) is 2-(difluoromethyl)-N-(1-methylpyrazol-3-yl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-N-(1-methylpyrazol-3-yl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-N-(1-methylpyrazol-3-yl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxamide is Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)c3cc(C(F)F)oc3c2)n1.
What is the InChIKey of 2-(difluoromethyl)-N-(1-methylpyrazol-3-yl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxamide?
The InChIKey is KVLJRONWIMACRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O5S/c1-26-8-7-19(25-26)24-21(27)12-9-16(15-11-18(20(22)23)31-17(15)10-12)30-13-3-5-14(6-4-13)32(2,28)29/h3-11,20H,1-2H3,(H,24,25,27).
What are the key properties of 2-(difluoromethyl)-N-(1-methylpyrazol-3-yl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxamide?
2-(difluoromethyl)-N-(1-methylpyrazol-3-yl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxamide has a molecular weight of 461.45 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-(1-methylpyrazol-3-yl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxamide is sourced from PubChem (CID 66756511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).