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

C28H24BrFN2O6S — CID 71258323

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

6-[(4-bromo-3-methoxycarbonyl-N-sulfinoanilino)methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran (PubChem CID 71258323) has the molecular formula C28H24BrFN2O6S and a molecular weight of 615.48 g/mol. Its IUPAC name is 6-[(4-bromo-3-methoxycarbonyl-N-sulfinoanilino)methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran.

Molecular Properties

• Compound Name: 6-[(4-bromo-3-methoxycarbonyl-N-sulfinoanilino)methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
• PubChem CID: 71258323
• Molecular Formula: C28H24BrFN2O6S
• Molecular Weight: 615.48 g/mol
• Exact Mass: 614.05
• IUPAC Name: 6-[(4-bromo-3-methoxycarbonyl-N-sulfinoanilino)methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CN(c3ccc(Br)c(C(=O)OC)c3)S(=O)O)c(C3CC3)cc12
• InChI: InChI=1S/C28H24BrFN2O6S/c1-31-27(33)25-22-13-20(15-3-4-15)17(11-24(22)38-26(25)16-5-7-18(30)8-6-16)14-32(39(35)36)19-9-10-23(29)21(12-19)28(34)37-2/h5-13,15H,3-4,14H2,1-2H3,(H,31,33)(H,35,36)
• InChIKey: UYSIAUUBMSXVKJ-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 109.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.48
LogP ≤ 5	6.17
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-methoxycarbonyl-N-sulfinoanilino)methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?

The IUPAC name of 6-[(4-bromo-3-methoxycarbonyl-N-sulfinoanilino)methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran (CID 71258323) is 6-[(4-bromo-3-methoxycarbonyl-N-sulfinoanilino)methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran.

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

The canonical SMILES for 6-[(4-bromo-3-methoxycarbonyl-N-sulfinoanilino)methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CN(c3ccc(Br)c(C(=O)OC)c3)S(=O)O)c(C3CC3)cc12.

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

The InChIKey is UYSIAUUBMSXVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrFN2O6S/c1-31-27(33)25-22-13-20(15-3-4-15)17(11-24(22)38-26(25)16-5-7-18(30)8-6-16)14-32(39(35)36)19-9-10-23(29)21(12-19)28(34)37-2/h5-13,15H,3-4,14H2,1-2H3,(H,31,33)(H,35,36).

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

6-[(4-bromo-3-methoxycarbonyl-N-sulfinoanilino)methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran has a molecular weight of 615.48 g/mol, XLogP of 6.17, 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-methoxycarbonyl-N-sulfinoanilino)methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran is sourced from PubChem (CID 71258323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).