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

C33H26FN3O5S — CID 71141984

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

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(1-oxoisoquinolin-2-yl)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 71141984) has the molecular formula C33H26FN3O5S and a molecular weight of 595.65 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(1-oxoisoquinolin-2-yl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(1-oxoisoquinolin-2-yl)phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 71141984
• Molecular Formula: C33H26FN3O5S
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.16
• IUPAC Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(1-oxoisoquinolin-2-yl)phenyl]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-n4ccc5ccccc5c4=O)c3)cc12
• InChI: InChI=1S/C33H26FN3O5S/c1-35-32(38)30-27-18-26(22-8-6-9-24(17-22)37-16-15-20-7-4-5-10-25(20)33(37)39)28(36(2)43(3,40)41)19-29(27)42-31(30)21-11-13-23(34)14-12-21/h4-19H,1-3H3,(H,35,38)
• InChIKey: GLZULSXXHKYUMN-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 101.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(1-oxoisoquinolin-2-yl)phenyl]-1-benzofuran-3-carboxamide (CID 71141984) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(1-oxoisoquinolin-2-yl)phenyl]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(1-oxoisoquinolin-2-yl)phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-n4ccc5ccccc5c4=O)c3)cc12.

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

The InChIKey is GLZULSXXHKYUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN3O5S/c1-35-32(38)30-27-18-26(22-8-6-9-24(17-22)37-16-15-20-7-4-5-10-25(20)33(37)39)28(36(2)43(3,40)41)19-29(27)42-31(30)21-11-13-23(34)14-12-21/h4-19H,1-3H3,(H,35,38).

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

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(1-oxoisoquinolin-2-yl)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 595.65 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(1-oxoisoquinolin-2-yl)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71141984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).