6-[[4-(2-borono-2-chloroethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran

C28H27BClFN2O6S — CID 89407483

About 6-[[4-(2-borono-2-chloroethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran

6-[[4-(2-borono-2-chloroethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran (PubChem CID 89407483) has the molecular formula C28H27BClFN2O6S and a molecular weight of 584.86 g/mol. Its IUPAC name is 6-[[4-(2-borono-2-chloroethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran.

Molecular Properties

• Compound Name: 6-[[4-(2-borono-2-chloroethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
• PubChem CID: 89407483
• Molecular Formula: C28H27BClFN2O6S
• Molecular Weight: 584.86 g/mol
• Exact Mass: 584.14
• IUPAC Name: 6-[[4-(2-borono-2-chloroethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CN(c3ccc(CC(Cl)B(O)O)cc3)S(=O)O)c(C3CC3)cc12
• InChI: InChI=1S/C28H27BClFN2O6S/c1-32-28(34)26-23-14-22(17-4-5-17)19(13-24(23)39-27(26)18-6-8-20(31)9-7-18)15-33(40(37)38)21-10-2-16(3-11-21)12-25(30)29(35)36/h2-3,6-11,13-14,17,25,35-36H,4-5,12,15H2,1H3,(H,32,34)(H,37,38)
• InChIKey: PCLXJDIUIGLJNP-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 123.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.86
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-borono-2-chloroethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?

The IUPAC name of 6-[[4-(2-borono-2-chloroethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran (CID 89407483) is 6-[[4-(2-borono-2-chloroethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran.

What is the SMILES notation for 6-[[4-(2-borono-2-chloroethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?

The canonical SMILES for 6-[[4-(2-borono-2-chloroethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CN(c3ccc(CC(Cl)B(O)O)cc3)S(=O)O)c(C3CC3)cc12.

What is the InChIKey of 6-[[4-(2-borono-2-chloroethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?

The InChIKey is PCLXJDIUIGLJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BClFN2O6S/c1-32-28(34)26-23-14-22(17-4-5-17)19(13-24(23)39-27(26)18-6-8-20(31)9-7-18)15-33(40(37)38)21-10-2-16(3-11-21)12-25(30)29(35)36/h2-3,6-11,13-14,17,25,35-36H,4-5,12,15H2,1H3,(H,32,34)(H,37,38).

What are the key properties of 6-[[4-(2-borono-2-chloroethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?

6-[[4-(2-borono-2-chloroethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran has a molecular weight of 584.86 g/mol, XLogP of 4.78, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(2-borono-2-chloroethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran is sourced from PubChem (CID 89407483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).