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

C32H26FN3O5S — CID 53465078

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

2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 53465078) has the molecular formula C32H26FN3O5S and a molecular weight of 583.64 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 53465078
• Molecular Formula: C32H26FN3O5S
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.16
• IUPAC Name: 2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4nc5ccc(C)cc5o4)c3)cc12
• InChI: InChI=1S/C32H26FN3O5S/c1-18-8-13-25-28(14-18)41-32(35-25)21-7-5-6-20(15-21)23-16-24-27(17-26(23)36(3)42(4,38)39)40-30(29(24)31(37)34-2)19-9-11-22(33)12-10-19/h5-17H,1-4H3,(H,34,37)
• InChIKey: UHDKTFLFOHRVCL-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 105.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 53465078) is 2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4nc5ccc(C)cc5o4)c3)cc12.

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

The InChIKey is UHDKTFLFOHRVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN3O5S/c1-18-8-13-25-28(14-18)41-32(35-25)21-7-5-6-20(15-21)23-16-24-27(17-26(23)36(3)42(4,38)39)40-30(29(24)31(37)34-2)19-9-11-22(33)12-10-19/h5-17H,1-4H3,(H,34,37).

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

2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 583.64 g/mol, XLogP of 6.78, 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-5-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 53465078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).