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

C21H21BrF2N2O4S — CID 67393512

IUPAC5-bromo-6-[(2-fluoro-2-methylpropyl)-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(C)(C)F)S(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C21H21BrF2N2O4S/c1-21(2,24)11-26(31(4,28)29)16-10-17-14(9-15(16)22)18(20(27)25-3)19(30-17)12-5-7-13(23)8-6-12/h5-10H,11H2,1-4H3,(H,25,27)
InChIKeyHXJJKISBFKYUII-UHFFFAOYSA-N
MW515.38 g/mol
LogP4.88
Rot. Bonds6

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

5-bromo-6-[(2-fluoro-2-methylpropyl)-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 67393512) has the molecular formula C21H21BrF2N2O4S and a molecular weight of 515.38 g/mol. Its IUPAC name is 5-bromo-6-[(2-fluoro-2-methylpropyl)-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-bromo-6-[(2-fluoro-2-methylpropyl)-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID67393512
Molecular FormulaC21H21BrF2N2O4S
Molecular Weight515.38 g/mol
Exact Mass514.04
IUPAC Name5-bromo-6-[(2-fluoro-2-methylpropyl)-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(C)(C)F)S(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C21H21BrF2N2O4S/c1-21(2,24)11-26(31(4,28)29)16-10-17-14(9-15(16)22)18(20(27)25-3)19(30-17)12-5-7-13(23)8-6-12/h5-10H,11H2,1-4H3,(H,25,27)
InChIKeyHXJJKISBFKYUII-UHFFFAOYSA-N
XLogP4.88
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.38
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(2-fluoro-2-methylpropyl)-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-bromo-6-[(2-fluoro-2-methylpropyl)-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 67393512) is 5-bromo-6-[(2-fluoro-2-methylpropyl)-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-bromo-6-[(2-fluoro-2-methylpropyl)-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-bromo-6-[(2-fluoro-2-methylpropyl)-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(C)(C)F)S(C)(=O)=O)c(Br)cc12.
What is the InChIKey of 5-bromo-6-[(2-fluoro-2-methylpropyl)-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is HXJJKISBFKYUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF2N2O4S/c1-21(2,24)11-26(31(4,28)29)16-10-17-14(9-15(16)22)18(20(27)25-3)19(30-17)12-5-7-13(23)8-6-12/h5-10H,11H2,1-4H3,(H,25,27).
What are the key properties of 5-bromo-6-[(2-fluoro-2-methylpropyl)-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-bromo-6-[(2-fluoro-2-methylpropyl)-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 515.38 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(2-fluoro-2-methylpropyl)-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 67393512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).