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

C32H25F2N3O6S — CID 53465225

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

5-[3-(6-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 53465225) has the molecular formula C32H25F2N3O6S and a molecular weight of 617.63 g/mol. Its IUPAC name is 5-[3-(6-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(6-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 53465225
• Molecular Formula: C32H25F2N3O6S
• Molecular Weight: 617.63 g/mol
• Exact Mass: 617.14
• IUPAC Name: 5-[3-(6-fluoro-1,3-benzoxazol-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(-c4nc5ccc(F)cc5o4)c3)cc12
• InChI: InChI=1S/C32H25F2N3O6S/c1-35-31(38)29-22-15-21(18-7-12-26(41-3)23(13-18)32-36-24-11-10-20(34)14-28(24)43-32)25(37(2)44(4,39)40)16-27(22)42-30(29)17-5-8-19(33)9-6-17/h5-16H,1-4H3,(H,35,38)
• InChIKey: RGQLPWNLUVZASR-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 114.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.63
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[3-(6-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 53465225) is 5-[3-(6-fluoro-1,3-benzoxazol-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-(6-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[3-(6-fluoro-1,3-benzoxazol-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(-c4nc5ccc(F)cc5o4)c3)cc12.

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

The InChIKey is RGQLPWNLUVZASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F2N3O6S/c1-35-31(38)29-22-15-21(18-7-12-26(41-3)23(13-18)32-36-24-11-10-20(34)14-28(24)43-32)25(37(2)44(4,39)40)16-27(22)42-30(29)17-5-8-19(33)9-6-17/h5-16H,1-4H3,(H,35,38).

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

5-[3-(6-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 617.63 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(6-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 53465225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).