5-[3-(4-cyano-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide

C37H33FN4O7S — CID 123184923

About 5-[3-(4-cyano-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide

5-[3-(4-cyano-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 123184923) has the molecular formula C37H33FN4O7S and a molecular weight of 696.76 g/mol. Its IUPAC name is 5-[3-(4-cyano-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(4-cyano-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 123184923
• Molecular Formula: C37H33FN4O7S
• Molecular Weight: 696.76 g/mol
• Exact Mass: 696.21
• IUPAC Name: 5-[3-(4-cyano-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCC(C)(C)O)S(C)(=O)=O)c(-c3ccc(OC)c(-c4nc5c(C#N)cccc5o4)c3)cc12
• InChI: InChI=1S/C37H33FN4O7S/c1-37(2,44)15-16-42(50(5,45)46)28-19-31-26(32(35(43)40-3)34(48-31)21-9-12-24(38)13-10-21)18-25(28)22-11-14-29(47-4)27(17-22)36-41-33-23(20-39)7-6-8-30(33)49-36/h6-14,17-19,44H,15-16H2,1-5H3,(H,40,43)
• InChIKey: URQLRNOICDXNEL-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 158.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.76
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-cyano-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[3-(4-cyano-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide (CID 123184923) is 5-[3-(4-cyano-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[3-(4-cyano-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[3-(4-cyano-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCC(C)(C)O)S(C)(=O)=O)c(-c3ccc(OC)c(-c4nc5c(C#N)cccc5o4)c3)cc12.

What is the InChIKey of 5-[3-(4-cyano-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is URQLRNOICDXNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33FN4O7S/c1-37(2,44)15-16-42(50(5,45)46)28-19-31-26(32(35(43)40-3)34(48-31)21-9-12-24(38)13-10-21)18-25(28)22-11-14-29(47-4)27(17-22)36-41-33-23(20-39)7-6-8-30(33)49-36/h6-14,17-19,44H,15-16H2,1-5H3,(H,40,43).

What are the key properties of 5-[3-(4-cyano-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?

5-[3-(4-cyano-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 696.76 g/mol, XLogP of 6.88, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4-cyano-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-6-[(3-hydroxy-3-methylbutyl)-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123184923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).