5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C18H16BrFN2O4S — CID 67393677

IUPAC5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C18H16BrFN2O4S/c1-21-18(23)16-12-8-13(19)14(22(2)27(3,24)25)9-15(12)26-17(16)10-4-6-11(20)7-5-10/h4-9H,1-3H3,(H,21,23)
InChIKeyQFJSESNIUYJBAO-UHFFFAOYSA-N
MW455.31 g/mol
LogP3.76
Rot. Bonds4

About 5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 67393677) has the molecular formula C18H16BrFN2O4S and a molecular weight of 455.31 g/mol. Its IUPAC name is 5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID67393677
Molecular FormulaC18H16BrFN2O4S
Molecular Weight455.31 g/mol
Exact Mass454.00
IUPAC Name5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C18H16BrFN2O4S/c1-21-18(23)16-12-8-13(19)14(22(2)27(3,24)25)9-15(12)26-17(16)10-4-6-11(20)7-5-10/h4-9H,1-3H3,(H,21,23)
InChIKeyQFJSESNIUYJBAO-UHFFFAOYSA-N
XLogP3.76
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 67393677) is 5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12.
What is the InChIKey of 5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is QFJSESNIUYJBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2O4S/c1-21-18(23)16-12-8-13(19)14(22(2)27(3,24)25)9-15(12)26-17(16)10-4-6-11(20)7-5-10/h4-9H,1-3H3,(H,21,23).
What are the key properties of 5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 455.31 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 67393677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).