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

C35H30F3N3O8S — CID 123364270

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

5-[3-(4,6-difluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-6-[3,4-dihydroxybutyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 123364270) has the molecular formula C35H30F3N3O8S and a molecular weight of 709.70 g/mol. Its IUPAC name is 5-[3-(4,6-difluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-6-[3,4-dihydroxybutyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(4,6-difluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-6-[3,4-dihydroxybutyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 123364270
• Molecular Formula: C35H30F3N3O8S
• Molecular Weight: 709.70 g/mol
• Exact Mass: 709.17
• IUPAC Name: 5-[3-(4,6-difluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-6-[3,4-dihydroxybutyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCC(O)CO)S(C)(=O)=O)c(-c3ccc(OC)c(-c4nc5c(F)cc(F)cc5o4)c3)cc12
• InChI: InChI=1S/C35H30F3N3O8S/c1-39-34(44)31-24-15-23(19-6-9-28(47-2)25(12-19)35-40-32-26(38)13-21(37)14-30(32)49-35)27(41(50(3,45)46)11-10-22(43)17-42)16-29(24)48-33(31)18-4-7-20(36)8-5-18/h4-9,12-16,22,42-43H,10-11,17H2,1-3H3,(H,39,44)
• InChIKey: BGYANGYAPAVNPU-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 155.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.70
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[3-(4,6-difluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-6-[3,4-dihydroxybutyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 123364270) is 5-[3-(4,6-difluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-6-[3,4-dihydroxybutyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 5-[3-(4,6-difluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-6-[3,4-dihydroxybutyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCC(O)CO)S(C)(=O)=O)c(-c3ccc(OC)c(-c4nc5c(F)cc(F)cc5o4)c3)cc12.

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

The InChIKey is BGYANGYAPAVNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3N3O8S/c1-39-34(44)31-24-15-23(19-6-9-28(47-2)25(12-19)35-40-32-26(38)13-21(37)14-30(32)49-35)27(41(50(3,45)46)11-10-22(43)17-42)16-29(24)48-33(31)18-4-7-20(36)8-5-18/h4-9,12-16,22,42-43H,10-11,17H2,1-3H3,(H,39,44).

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

5-[3-(4,6-difluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-6-[3,4-dihydroxybutyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 709.70 g/mol, XLogP of 5.87, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4,6-difluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-6-[3,4-dihydroxybutyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123364270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).