6-[[4-bromo-3-fluoro-5-(hydroxymethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran

C27H23BrF2N2O5S — CID 71258782

About 6-[[4-bromo-3-fluoro-5-(hydroxymethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran

6-[[4-bromo-3-fluoro-5-(hydroxymethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran (PubChem CID 71258782) has the molecular formula C27H23BrF2N2O5S and a molecular weight of 605.46 g/mol. Its IUPAC name is 6-[[4-bromo-3-fluoro-5-(hydroxymethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran.

Molecular Properties

• Compound Name: 6-[[4-bromo-3-fluoro-5-(hydroxymethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
• PubChem CID: 71258782
• Molecular Formula: C27H23BrF2N2O5S
• Molecular Weight: 605.46 g/mol
• Exact Mass: 604.05
• IUPAC Name: 6-[[4-bromo-3-fluoro-5-(hydroxymethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3cc(F)c(Br)c(CO)c3)S(=O)O)c(C3CC3)cc12
• InChI: InChI=1S/C27H23BrF2N2O5S/c1-31-27(34)24-20-10-19(15-2-3-15)22(11-23(20)37-26(24)16-4-6-18(29)7-5-16)32(38(35)36)12-14-8-17(13-33)25(28)21(30)9-14/h4-11,15,33H,2-3,12-13H2,1H3,(H,31,34)(H,35,36)
• InChIKey: OXCNDNHNPGEGEQ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.46
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-(hydroxymethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?

The IUPAC name of 6-[[4-bromo-3-fluoro-5-(hydroxymethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran (CID 71258782) is 6-[[4-bromo-3-fluoro-5-(hydroxymethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran.

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

The canonical SMILES for 6-[[4-bromo-3-fluoro-5-(hydroxymethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3cc(F)c(Br)c(CO)c3)S(=O)O)c(C3CC3)cc12.

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

The InChIKey is OXCNDNHNPGEGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrF2N2O5S/c1-31-27(34)24-20-10-19(15-2-3-15)22(11-23(20)37-26(24)16-4-6-18(29)7-5-16)32(38(35)36)12-14-8-17(13-33)25(28)21(30)9-14/h4-11,15,33H,2-3,12-13H2,1H3,(H,31,34)(H,35,36).

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

6-[[4-bromo-3-fluoro-5-(hydroxymethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran has a molecular weight of 605.46 g/mol, XLogP of 6.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-bromo-3-fluoro-5-(hydroxymethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran is sourced from PubChem (CID 71258782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).