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

C33H26F2N2O6S — CID 123920045

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

5-[3-(4-fluoro-1-benzofuran-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123920045) has the molecular formula C33H26F2N2O6S and a molecular weight of 616.64 g/mol. Its IUPAC name is 5-[3-(4-fluoro-1-benzofuran-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(4-fluoro-1-benzofuran-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 123920045
• Molecular Formula: C33H26F2N2O6S
• Molecular Weight: 616.64 g/mol
• Exact Mass: 616.15
• IUPAC Name: 5-[3-(4-fluoro-1-benzofuran-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(OC)c(-c4cc5c(F)cccc5o4)c3)cc12
• InChI: InChI=1S/C33H26F2N2O6S/c1-36-33(38)31-24-15-21(19-10-13-27(41-3)23(14-19)29-16-22-25(35)6-5-7-28(22)42-29)26(37(2)44(4,39)40)17-30(24)43-32(31)18-8-11-20(34)12-9-18/h5-17H,1-4H3,(H,36,38)
• InChIKey: MEGMJIOUWKPCSJ-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 101.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.64
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-fluoro-1-benzofuran-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[3-(4-fluoro-1-benzofuran-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 123920045) is 5-[3-(4-fluoro-1-benzofuran-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[3-(4-fluoro-1-benzofuran-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[3-(4-fluoro-1-benzofuran-2-yl)-4-methoxyphenyl]-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(-c3ccc(OC)c(-c4cc5c(F)cccc5o4)c3)cc12.

What is the InChIKey of 5-[3-(4-fluoro-1-benzofuran-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is MEGMJIOUWKPCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F2N2O6S/c1-36-33(38)31-24-15-21(19-10-13-27(41-3)23(14-19)29-16-22-25(35)6-5-7-28(22)42-29)26(37(2)44(4,39)40)17-30(24)43-32(31)18-8-11-20(34)12-9-18/h5-17H,1-4H3,(H,36,38).

What are the key properties of 5-[3-(4-fluoro-1-benzofuran-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-[3-(4-fluoro-1-benzofuran-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 616.64 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4-fluoro-1-benzofuran-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123920045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).