4-[4-(dimethylsulfamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-(2-methyltriazol-4-yl)-3H-1-benzofuran-6-carboxamide

C22H24FN5O5S — CID 59560397

IUPAC4-[4-(dimethylsulfamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-(2-methyltriazol-4-yl)-3H-1-benzofuran-6-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(Oc2cc(C(=O)Nc3cnn(C)n3)cc3c2CC(C)(C)O3)cc1F
InChIInChI=1S/C22H24FN5O5S/c1-22(2)11-15-17(32-14-6-7-19(16(23)10-14)34(30,31)27(3)4)8-13(9-18(15)33-22)21(29)25-20-12-24-28(5)26-20/h6-10,12H,11H2,1-5H3,(H,25,26,29)
InChIKeyHWINMUFVRRLREL-UHFFFAOYSA-N
MW489.53 g/mol
LogP2.96
Rot. Bonds6

About 4-[4-(dimethylsulfamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-(2-methyltriazol-4-yl)-3H-1-benzofuran-6-carboxamide

4-[4-(dimethylsulfamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-(2-methyltriazol-4-yl)-3H-1-benzofuran-6-carboxamide (PubChem CID 59560397) has the molecular formula C22H24FN5O5S and a molecular weight of 489.53 g/mol. Its IUPAC name is 4-[4-(dimethylsulfamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-(2-methyltriazol-4-yl)-3H-1-benzofuran-6-carboxamide.

Molecular Properties

Compound Name4-[4-(dimethylsulfamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-(2-methyltriazol-4-yl)-3H-1-benzofuran-6-carboxamide
PubChem CID59560397
Molecular FormulaC22H24FN5O5S
Molecular Weight489.53 g/mol
Exact Mass489.15
IUPAC Name4-[4-(dimethylsulfamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-(2-methyltriazol-4-yl)-3H-1-benzofuran-6-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(Oc2cc(C(=O)Nc3cnn(C)n3)cc3c2CC(C)(C)O3)cc1F
InChIInChI=1S/C22H24FN5O5S/c1-22(2)11-15-17(32-14-6-7-19(16(23)10-14)34(30,31)27(3)4)8-13(9-18(15)33-22)21(29)25-20-12-24-28(5)26-20/h6-10,12H,11H2,1-5H3,(H,25,26,29)
InChIKeyHWINMUFVRRLREL-UHFFFAOYSA-N
XLogP2.96
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(3-fluoro-4-propanoylphenoxy)-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
CID 58146251
4-(3-fluoro-4-methylsulfonylphenoxy)-2-(methoxymethyl)-2-methyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
CID 59560001
4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
CID 58146193
5-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N-methylpyridine-2-carboxamide
CID 59559901
4-[3-fluoro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
CID 59560180
methyl 3-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-1,2-dihydropyridine-6-carboxylate
CID 143565999
2,2-dimethyl-N-(1-methylpyrazol-3-yl)-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide
CID 59560254
4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid
CID 59560411
4-(5-fluoro-2-methylsulfonylphenoxy)-2-(methoxymethyl)-2-methyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
CID 59559862
N-(2-ethyltriazol-4-yl)-2,2,4-trimethyl-3H-1-benzofuran-6-carboxamide
CID 90206759
4-[4-(dimethylsulfamoyl)phenoxy]-2-methyl-N-(5-methylpyrazin-2-yl)indazole-6-carboxamide
CID 71457592
4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide
CID 173076182

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylsulfamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-(2-methyltriazol-4-yl)-3H-1-benzofuran-6-carboxamide?
The IUPAC name of 4-[4-(dimethylsulfamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-(2-methyltriazol-4-yl)-3H-1-benzofuran-6-carboxamide (CID 59560397) is 4-[4-(dimethylsulfamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-(2-methyltriazol-4-yl)-3H-1-benzofuran-6-carboxamide.
What is the SMILES notation for 4-[4-(dimethylsulfamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-(2-methyltriazol-4-yl)-3H-1-benzofuran-6-carboxamide?
The canonical SMILES for 4-[4-(dimethylsulfamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-(2-methyltriazol-4-yl)-3H-1-benzofuran-6-carboxamide is CN(C)S(=O)(=O)c1ccc(Oc2cc(C(=O)Nc3cnn(C)n3)cc3c2CC(C)(C)O3)cc1F.
What is the InChIKey of 4-[4-(dimethylsulfamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-(2-methyltriazol-4-yl)-3H-1-benzofuran-6-carboxamide?
The InChIKey is HWINMUFVRRLREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O5S/c1-22(2)11-15-17(32-14-6-7-19(16(23)10-14)34(30,31)27(3)4)8-13(9-18(15)33-22)21(29)25-20-12-24-28(5)26-20/h6-10,12H,11H2,1-5H3,(H,25,26,29).
What are the key properties of 4-[4-(dimethylsulfamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-(2-methyltriazol-4-yl)-3H-1-benzofuran-6-carboxamide?
4-[4-(dimethylsulfamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-(2-methyltriazol-4-yl)-3H-1-benzofuran-6-carboxamide has a molecular weight of 489.53 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylsulfamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-(2-methyltriazol-4-yl)-3H-1-benzofuran-6-carboxamide is sourced from PubChem (CID 59560397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).