6-[(4-bromo-3-fluoro-5-methoxycarbonyl-N-sulfinoanilino)methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran

C28H23BrF2N2O6S — CID 71258358

About 6-[(4-bromo-3-fluoro-5-methoxycarbonyl-N-sulfinoanilino)methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran

6-[(4-bromo-3-fluoro-5-methoxycarbonyl-N-sulfinoanilino)methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran (PubChem CID 71258358) has the molecular formula C28H23BrF2N2O6S and a molecular weight of 633.47 g/mol. Its IUPAC name is 6-[(4-bromo-3-fluoro-5-methoxycarbonyl-N-sulfinoanilino)methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran.

Molecular Properties

• Compound Name: 6-[(4-bromo-3-fluoro-5-methoxycarbonyl-N-sulfinoanilino)methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
• PubChem CID: 71258358
• Molecular Formula: C28H23BrF2N2O6S
• Molecular Weight: 633.47 g/mol
• Exact Mass: 632.04
• IUPAC Name: 6-[(4-bromo-3-fluoro-5-methoxycarbonyl-N-sulfinoanilino)methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CN(c3cc(F)c(Br)c(C(=O)OC)c3)S(=O)O)c(C3CC3)cc12
• InChI: InChI=1S/C28H23BrF2N2O6S/c1-32-27(34)24-20-12-19(14-3-4-14)16(9-23(20)39-26(24)15-5-7-17(30)8-6-15)13-33(40(36)37)18-10-21(28(35)38-2)25(29)22(31)11-18/h5-12,14H,3-4,13H2,1-2H3,(H,32,34)(H,36,37)
• InChIKey: CJUHUWPLOCXNMT-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 109.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.47
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[(4-bromo-3-fluoro-5-methoxycarbonyl-N-sulfinoanilino)methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran (CID 71258358) is 6-[(4-bromo-3-fluoro-5-methoxycarbonyl-N-sulfinoanilino)methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran.

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

The canonical SMILES for 6-[(4-bromo-3-fluoro-5-methoxycarbonyl-N-sulfinoanilino)methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CN(c3cc(F)c(Br)c(C(=O)OC)c3)S(=O)O)c(C3CC3)cc12.

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

The InChIKey is CJUHUWPLOCXNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrF2N2O6S/c1-32-27(34)24-20-12-19(14-3-4-14)16(9-23(20)39-26(24)15-5-7-17(30)8-6-15)13-33(40(36)37)18-10-21(28(35)38-2)25(29)22(31)11-18/h5-12,14H,3-4,13H2,1-2H3,(H,32,34)(H,36,37).

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

6-[(4-bromo-3-fluoro-5-methoxycarbonyl-N-sulfinoanilino)methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran has a molecular weight of 633.47 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-bromo-3-fluoro-5-methoxycarbonyl-N-sulfinoanilino)methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran is sourced from PubChem (CID 71258358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).