N-[2-(2,4-difluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide

C25H28BF2NO6S — CID 157225688

About N-[2-(2,4-difluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide

N-[2-(2,4-difluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide (PubChem CID 157225688) has the molecular formula C25H28BF2NO6S and a molecular weight of 519.38 g/mol. Its IUPAC name is N-[2-(2,4-difluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-(2,4-difluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
• PubChem CID: 157225688
• Molecular Formula: C25H28BF2NO6S
• Molecular Weight: 519.38 g/mol
• Exact Mass: 519.17
• IUPAC Name: N-[2-(2,4-difluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
• SMILES: CCC(=O)c1c(-c2ccc(F)cc2F)oc2cc(N(C)S(C)(=O)=O)c(B3OC(C)(C)C(C)(C)O3)cc12
• InChI: InChI=1S/C25H28BF2NO6S/c1-8-20(30)22-16-12-17(26-34-24(2,3)25(4,5)35-26)19(29(6)36(7,31)32)13-21(16)33-23(22)15-10-9-14(27)11-18(15)28/h9-13H,8H2,1-7H3
• InChIKey: BVZNRTKXFQRFRZ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 86.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.38
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-difluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[2-(2,4-difluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide (CID 157225688) is N-[2-(2,4-difluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[2-(2,4-difluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[2-(2,4-difluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide is CCC(=O)c1c(-c2ccc(F)cc2F)oc2cc(N(C)S(C)(=O)=O)c(B3OC(C)(C)C(C)(C)O3)cc12.

What is the InChIKey of N-[2-(2,4-difluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

The InChIKey is BVZNRTKXFQRFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BF2NO6S/c1-8-20(30)22-16-12-17(26-34-24(2,3)25(4,5)35-26)19(29(6)36(7,31)32)13-21(16)33-23(22)15-10-9-14(27)11-18(15)28/h9-13H,8H2,1-7H3.

What are the key properties of N-[2-(2,4-difluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

N-[2-(2,4-difluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide has a molecular weight of 519.38 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,4-difluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 157225688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).