5-[1-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

C35H38BFN2O8S — CID 154122251

About 5-[1-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

5-[1-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (PubChem CID 154122251) has the molecular formula C35H38BFN2O8S and a molecular weight of 676.57 g/mol. Its IUPAC name is 5-[1-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[1-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• PubChem CID: 154122251
• Molecular Formula: C35H38BFN2O8S
• Molecular Weight: 676.57 g/mol
• Exact Mass: 676.24
• IUPAC Name: 5-[1-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C(C)c3ccc(B4OC(C)(C)C(C)(C)O4)c(C(=O)O)c3)S(C)(=O)=O)c(C3CC3)cc12
• InChI: InChI=1S/C35H38BFN2O8S/c1-19(22-12-15-27(25(16-22)33(41)42)36-46-34(2,3)35(4,5)47-36)39(48(7,43)44)28-18-29-26(17-24(28)20-8-9-20)30(32(40)38-6)31(45-29)21-10-13-23(37)14-11-21/h10-20H,8-9H2,1-7H3,(H,38,40)(H,41,42)
• InChIKey: MTZZZKVQWWOMHN-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 135.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.57
LogP ≤ 5	6.00
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-[1-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?

The IUPAC name of 5-[1-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (CID 154122251) is 5-[1-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.

What is the SMILES notation for 5-[1-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?

The canonical SMILES for 5-[1-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C(C)c3ccc(B4OC(C)(C)C(C)(C)O4)c(C(=O)O)c3)S(C)(=O)=O)c(C3CC3)cc12.

What is the InChIKey of 5-[1-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?

The InChIKey is MTZZZKVQWWOMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38BFN2O8S/c1-19(22-12-15-27(25(16-22)33(41)42)36-46-34(2,3)35(4,5)47-36)39(48(7,43)44)28-18-29-26(17-24(28)20-8-9-20)30(32(40)38-6)31(45-29)21-10-13-23(37)14-11-21/h10-20H,8-9H2,1-7H3,(H,38,40)(H,41,42).

What are the key properties of 5-[1-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?

5-[1-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid has a molecular weight of 676.57 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is sourced from PubChem (CID 154122251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).