5-bromo-2-(4-fluorophenyl)-6-[(2-hydroxy-2-methylpropyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide

C21H22BrFN2O5S — CID 67393449

IUPAC5-bromo-2-(4-fluorophenyl)-6-[(2-hydroxy-2-methylpropyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(C)(C)O)S(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C21H22BrFN2O5S/c1-21(2,27)11-25(31(4,28)29)16-10-17-14(9-15(16)22)18(20(26)24-3)19(30-17)12-5-7-13(23)8-6-12/h5-10,27H,11H2,1-4H3,(H,24,26)
InChIKeyMLHFKLWOJKHBFE-UHFFFAOYSA-N
MW513.39 g/mol
LogP3.90
Rot. Bonds6

About 5-bromo-2-(4-fluorophenyl)-6-[(2-hydroxy-2-methylpropyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide

5-bromo-2-(4-fluorophenyl)-6-[(2-hydroxy-2-methylpropyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 67393449) has the molecular formula C21H22BrFN2O5S and a molecular weight of 513.39 g/mol. Its IUPAC name is 5-bromo-2-(4-fluorophenyl)-6-[(2-hydroxy-2-methylpropyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-bromo-2-(4-fluorophenyl)-6-[(2-hydroxy-2-methylpropyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
PubChem CID67393449
Molecular FormulaC21H22BrFN2O5S
Molecular Weight513.39 g/mol
Exact Mass512.04
IUPAC Name5-bromo-2-(4-fluorophenyl)-6-[(2-hydroxy-2-methylpropyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(C)(C)O)S(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C21H22BrFN2O5S/c1-21(2,27)11-25(31(4,28)29)16-10-17-14(9-15(16)22)18(20(26)24-3)19(30-17)12-5-7-13(23)8-6-12/h5-10,27H,11H2,1-4H3,(H,24,26)
InChIKeyMLHFKLWOJKHBFE-UHFFFAOYSA-N
XLogP3.90
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.39
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-fluorophenyl)-6-[(2-hydroxy-2-methylpropyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-bromo-2-(4-fluorophenyl)-6-[(2-hydroxy-2-methylpropyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide (CID 67393449) is 5-bromo-2-(4-fluorophenyl)-6-[(2-hydroxy-2-methylpropyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-bromo-2-(4-fluorophenyl)-6-[(2-hydroxy-2-methylpropyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-bromo-2-(4-fluorophenyl)-6-[(2-hydroxy-2-methylpropyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(C)(C)O)S(C)(=O)=O)c(Br)cc12.
What is the InChIKey of 5-bromo-2-(4-fluorophenyl)-6-[(2-hydroxy-2-methylpropyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is MLHFKLWOJKHBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN2O5S/c1-21(2,27)11-25(31(4,28)29)16-10-17-14(9-15(16)22)18(20(26)24-3)19(30-17)12-5-7-13(23)8-6-12/h5-10,27H,11H2,1-4H3,(H,24,26).
What are the key properties of 5-bromo-2-(4-fluorophenyl)-6-[(2-hydroxy-2-methylpropyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?
5-bromo-2-(4-fluorophenyl)-6-[(2-hydroxy-2-methylpropyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 513.39 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-fluorophenyl)-6-[(2-hydroxy-2-methylpropyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 67393449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).