5-bromo-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-carboxamide

C17H16BrN3O5S — CID 90332525

IUPAC5-bromo-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc[nH]c2=O)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C17H16BrN3O5S/c1-19-17(23)14-10-7-11(18)12(21(2)27(3,24)25)8-13(10)26-15(14)9-5-4-6-20-16(9)22/h4-8H,1-3H3,(H,19,23)(H,20,22)
InChIKeyCDZALPRSESQWRN-UHFFFAOYSA-N
MW454.30 g/mol
LogP2.31
Rot. Bonds4

About 5-bromo-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-carboxamide

5-bromo-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-carboxamide (PubChem CID 90332525) has the molecular formula C17H16BrN3O5S and a molecular weight of 454.30 g/mol. Its IUPAC name is 5-bromo-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-carboxamide
PubChem CID90332525
Molecular FormulaC17H16BrN3O5S
Molecular Weight454.30 g/mol
Exact Mass453.00
IUPAC Name5-bromo-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc[nH]c2=O)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C17H16BrN3O5S/c1-19-17(23)14-10-7-11(18)12(21(2)27(3,24)25)8-13(10)26-15(14)9-5-4-6-20-16(9)22/h4-8H,1-3H3,(H,19,23)(H,20,22)
InChIKeyCDZALPRSESQWRN-UHFFFAOYSA-N
XLogP2.31
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-carboxamide?
The IUPAC name of 5-bromo-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-carboxamide (CID 90332525) is 5-bromo-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-bromo-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-bromo-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc[nH]c2=O)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12.
What is the InChIKey of 5-bromo-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-carboxamide?
The InChIKey is CDZALPRSESQWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O5S/c1-19-17(23)14-10-7-11(18)12(21(2)27(3,24)25)8-13(10)26-15(14)9-5-4-6-20-16(9)22/h4-8H,1-3H3,(H,19,23)(H,20,22).
What are the key properties of 5-bromo-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-carboxamide?
5-bromo-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-carboxamide has a molecular weight of 454.30 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 90332525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).