6-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C27H23BClFN2O6S — CID 71494937

About 6-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

6-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 71494937) has the molecular formula C27H23BClFN2O6S and a molecular weight of 568.82 g/mol. Its IUPAC name is 6-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 71494937
• Molecular Formula: C27H23BClFN2O6S
• Molecular Weight: 568.82 g/mol
• Exact Mass: 568.10
• IUPAC Name: 6-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(c3cc(Cl)c4c(c3)COB4O)S(C)(=O)=O)c(C3CC3)cc12
• InChI: InChI=1S/C27H23BClFN2O6S/c1-31-27(33)24-20-11-19(14-3-4-14)22(12-23(20)38-26(24)15-5-7-17(30)8-6-15)32(39(2,35)36)18-9-16-13-37-28(34)25(16)21(29)10-18/h5-12,14,34H,3-4,13H2,1-2H3,(H,31,33)
• InChIKey: ATSKNKMCQXHIRK-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 109.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.82
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
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 6-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 6-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 71494937) is 6-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 6-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 6-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(c3cc(Cl)c4c(c3)COB4O)S(C)(=O)=O)c(C3CC3)cc12.

What is the InChIKey of 6-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is ATSKNKMCQXHIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BClFN2O6S/c1-31-27(33)24-20-11-19(14-3-4-14)22(12-23(20)38-26(24)15-5-7-17(30)8-6-15)32(39(2,35)36)18-9-16-13-37-28(34)25(16)21(29)10-18/h5-12,14,34H,3-4,13H2,1-2H3,(H,31,33).

What are the key properties of 6-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

6-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 568.82 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71494937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).