5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide

C39H39BF2N2O7S — CID 67352773

About 5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide

5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 67352773) has the molecular formula C39H39BF2N2O7S and a molecular weight of 728.62 g/mol. Its IUPAC name is 5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 67352773
• Molecular Formula: C39H39BF2N2O7S
• Molecular Weight: 728.62 g/mol
• Exact Mass: 728.25
• IUPAC Name: 5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(Oc3ccc(F)cc3)cc2)oc2cc(NS(=O)(=O)CCc3ccc(B4OC(C)(C)C(C)(C)O4)c(F)c3)c(C3CC3)cc12
• InChI: InChI=1S/C39H39BF2N2O7S/c1-38(2)39(3,4)51-40(50-38)31-17-6-23(20-32(31)42)18-19-52(46,47)44-33-22-34-30(21-29(33)24-7-8-24)35(37(45)43-5)36(49-34)25-9-13-27(14-10-25)48-28-15-11-26(41)12-16-28/h6,9-17,20-22,24,44H,7-8,18-19H2,1-5H3,(H,43,45)
• InChIKey: QSGHYDLBHOYCNU-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 116.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.62
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide (CID 67352773) is 5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(Oc3ccc(F)cc3)cc2)oc2cc(NS(=O)(=O)CCc3ccc(B4OC(C)(C)C(C)(C)O4)c(F)c3)c(C3CC3)cc12.

What is the InChIKey of 5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is QSGHYDLBHOYCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39BF2N2O7S/c1-38(2)39(3,4)51-40(50-38)31-17-6-23(20-32(31)42)18-19-52(46,47)44-33-22-34-30(21-29(33)24-7-8-24)35(37(45)43-5)36(49-34)25-9-13-27(14-10-25)48-28-15-11-26(41)12-16-28/h6,9-17,20-22,24,44H,7-8,18-19H2,1-5H3,(H,43,45).

What are the key properties of 5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?

5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 728.62 g/mol, XLogP of 7.69, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 67352773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).