N-methyl-6-[methylsulfonyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]amino]-1-benzofuran-3-carboxamide

C26H33BN2O6S — CID 123583888

About N-methyl-6-[methylsulfonyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]amino]-1-benzofuran-3-carboxamide

N-methyl-6-[methylsulfonyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]amino]-1-benzofuran-3-carboxamide (PubChem CID 123583888) has the molecular formula C26H33BN2O6S and a molecular weight of 512.44 g/mol. Its IUPAC name is N-methyl-6-[methylsulfonyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: N-methyl-6-[methylsulfonyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]amino]-1-benzofuran-3-carboxamide
• PubChem CID: 123583888
• Molecular Formula: C26H33BN2O6S
• Molecular Weight: 512.44 g/mol
• Exact Mass: 512.22
• IUPAC Name: N-methyl-6-[methylsulfonyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1coc2cc(N(CC(C)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)S(C)(=O)=O)ccc12
• InChI: InChI=1S/C26H33BN2O6S/c1-17(18-8-10-19(11-9-18)27-34-25(2,3)26(4,5)35-27)15-29(36(7,31)32)20-12-13-21-22(24(30)28-6)16-33-23(21)14-20/h8-14,16-17H,15H2,1-7H3,(H,28,30)
• InChIKey: PBPGDAVLTDAXQB-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 98.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.44
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
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-methyl-6-[methylsulfonyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]amino]-1-benzofuran-3-carboxamide?

The IUPAC name of N-methyl-6-[methylsulfonyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]amino]-1-benzofuran-3-carboxamide (CID 123583888) is N-methyl-6-[methylsulfonyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]amino]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for N-methyl-6-[methylsulfonyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]amino]-1-benzofuran-3-carboxamide is CNC(=O)c1coc2cc(N(CC(C)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)S(C)(=O)=O)ccc12.

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

The InChIKey is PBPGDAVLTDAXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BN2O6S/c1-17(18-8-10-19(11-9-18)27-34-25(2,3)26(4,5)35-27)15-29(36(7,31)32)20-12-13-21-22(24(30)28-6)16-33-23(21)14-20/h8-14,16-17H,15H2,1-7H3,(H,28,30).

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

N-methyl-6-[methylsulfonyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]amino]-1-benzofuran-3-carboxamide has a molecular weight of 512.44 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-6-[methylsulfonyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123583888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).