N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-propan-2-ylpyrazol-3-yl)-5-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]-1-benzofuran-3-carboxamide

C36H55B3N4O10S — CID 123701662

About N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-propan-2-ylpyrazol-3-yl)-5-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]-1-benzofuran-3-carboxamide

N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-propan-2-ylpyrazol-3-yl)-5-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]-1-benzofuran-3-carboxamide (PubChem CID 123701662) has the molecular formula C36H55B3N4O10S and a molecular weight of 768.36 g/mol. Its IUPAC name is N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-propan-2-ylpyrazol-3-yl)-5-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-propan-2-ylpyrazol-3-yl)-5-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]-1-benzofuran-3-carboxamide
• PubChem CID: 123701662
• Molecular Formula: C36H55B3N4O10S
• Molecular Weight: 768.36 g/mol
• Exact Mass: 768.39
• IUPAC Name: N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-propan-2-ylpyrazol-3-yl)-5-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccnn2C(C)C)oc2cc(N(C)S(C)(=O)=O)c(B3OC(C)(C)C(C)(CCC4(C)OB(B5OC(C)(C)C(C)(C)O5)OC4(C)C)O3)cc12
• InChI: InChI=1S/C36H55B3N4O10S/c1-22(2)43-25(16-19-41-43)29-28(30(44)40-13)23-20-24(26(21-27(23)47-29)42(14)54(15,45)46)37-48-33(7,8)35(11,52-37)17-18-36(12)34(9,10)51-39(53-36)38-49-31(3,4)32(5,6)50-38/h16,19-22H,17-18H2,1-15H3,(H,40,44)
• InChIKey: BINQXLLBCDZSOJ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 152.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.36
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-propan-2-ylpyrazol-3-yl)-5-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]-1-benzofuran-3-carboxamide?

The IUPAC name of N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-propan-2-ylpyrazol-3-yl)-5-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]-1-benzofuran-3-carboxamide (CID 123701662) is N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-propan-2-ylpyrazol-3-yl)-5-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-propan-2-ylpyrazol-3-yl)-5-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]-1-benzofuran-3-carboxamide?

The canonical SMILES for N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-propan-2-ylpyrazol-3-yl)-5-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccnn2C(C)C)oc2cc(N(C)S(C)(=O)=O)c(B3OC(C)(C)C(C)(CCC4(C)OB(B5OC(C)(C)C(C)(C)O5)OC4(C)C)O3)cc12.

What is the InChIKey of N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-propan-2-ylpyrazol-3-yl)-5-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]-1-benzofuran-3-carboxamide?

The InChIKey is BINQXLLBCDZSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55B3N4O10S/c1-22(2)43-25(16-19-41-43)29-28(30(44)40-13)23-20-24(26(21-27(23)47-29)42(14)54(15,45)46)37-48-33(7,8)35(11,52-37)17-18-36(12)34(9,10)51-39(53-36)38-49-31(3,4)32(5,6)50-38/h16,19-22H,17-18H2,1-15H3,(H,40,44).

What are the key properties of N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-propan-2-ylpyrazol-3-yl)-5-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]-1-benzofuran-3-carboxamide?

N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-propan-2-ylpyrazol-3-yl)-5-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]-1-benzofuran-3-carboxamide has a molecular weight of 768.36 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-propan-2-ylpyrazol-3-yl)-5-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123701662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).