5-bromo-6-(ethylsulfonylamino)-N-methyl-2-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide

C18H18BrN3O5S — CID 90333091

IUPAC5-bromo-6-(ethylsulfonylamino)-N-methyl-2-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide
SMILESCCS(=O)(=O)Nc1cc2oc(-n3ccc(C)cc3=O)c(C(=O)NC)c2cc1Br
InChIInChI=1S/C18H18BrN3O5S/c1-4-28(25,26)21-13-9-14-11(8-12(13)19)16(17(24)20-3)18(27-14)22-6-5-10(2)7-15(22)23/h5-9,21H,4H2,1-3H3,(H,20,24)
InChIKeyACTKJJFSPUPEGC-UHFFFAOYSA-N
MW468.33 g/mol
LogP2.78
Rot. Bonds5

About 5-bromo-6-(ethylsulfonylamino)-N-methyl-2-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide

5-bromo-6-(ethylsulfonylamino)-N-methyl-2-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide (PubChem CID 90333091) has the molecular formula C18H18BrN3O5S and a molecular weight of 468.33 g/mol. Its IUPAC name is 5-bromo-6-(ethylsulfonylamino)-N-methyl-2-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-bromo-6-(ethylsulfonylamino)-N-methyl-2-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide
PubChem CID90333091
Molecular FormulaC18H18BrN3O5S
Molecular Weight468.33 g/mol
Exact Mass467.02
IUPAC Name5-bromo-6-(ethylsulfonylamino)-N-methyl-2-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide
SMILESCCS(=O)(=O)Nc1cc2oc(-n3ccc(C)cc3=O)c(C(=O)NC)c2cc1Br
InChIInChI=1S/C18H18BrN3O5S/c1-4-28(25,26)21-13-9-14-11(8-12(13)19)16(17(24)20-3)18(27-14)22-6-5-10(2)7-15(22)23/h5-9,21H,4H2,1-3H3,(H,20,24)
InChIKeyACTKJJFSPUPEGC-UHFFFAOYSA-N
XLogP2.78
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(ethylsulfonylamino)-N-methyl-2-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide?
The IUPAC name of 5-bromo-6-(ethylsulfonylamino)-N-methyl-2-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide (CID 90333091) is 5-bromo-6-(ethylsulfonylamino)-N-methyl-2-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-bromo-6-(ethylsulfonylamino)-N-methyl-2-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-bromo-6-(ethylsulfonylamino)-N-methyl-2-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide is CCS(=O)(=O)Nc1cc2oc(-n3ccc(C)cc3=O)c(C(=O)NC)c2cc1Br.
What is the InChIKey of 5-bromo-6-(ethylsulfonylamino)-N-methyl-2-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide?
The InChIKey is ACTKJJFSPUPEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O5S/c1-4-28(25,26)21-13-9-14-11(8-12(13)19)16(17(24)20-3)18(27-14)22-6-5-10(2)7-15(22)23/h5-9,21H,4H2,1-3H3,(H,20,24).
What are the key properties of 5-bromo-6-(ethylsulfonylamino)-N-methyl-2-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide?
5-bromo-6-(ethylsulfonylamino)-N-methyl-2-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide has a molecular weight of 468.33 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(ethylsulfonylamino)-N-methyl-2-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 90333091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).