6-[[4-amino-3-(difluoromethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran

C27H24F3N3O4S — CID 86696017

About 6-[[4-amino-3-(difluoromethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran

6-[[4-amino-3-(difluoromethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran (PubChem CID 86696017) has the molecular formula C27H24F3N3O4S and a molecular weight of 543.57 g/mol. Its IUPAC name is 6-[[4-amino-3-(difluoromethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran.

Molecular Properties

• Compound Name: 6-[[4-amino-3-(difluoromethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
• PubChem CID: 86696017
• Molecular Formula: C27H24F3N3O4S
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.14
• IUPAC Name: 6-[[4-amino-3-(difluoromethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(N)c(C(F)F)c3)S(=O)O)c(C3CC3)cc12
• InChI: InChI=1S/C27H24F3N3O4S/c1-32-27(34)24-20-11-18(15-3-4-15)22(12-23(20)37-25(24)16-5-7-17(28)8-6-16)33(38(35)36)13-14-2-9-21(31)19(10-14)26(29)30/h2,5-12,15,26H,3-4,13,31H2,1H3,(H,32,34)(H,35,36)
• InChIKey: CJXBITJXWHJOJX-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 108.80 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	543.57
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-amino-3-(difluoromethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?

The IUPAC name of 6-[[4-amino-3-(difluoromethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran (CID 86696017) is 6-[[4-amino-3-(difluoromethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran.

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

The canonical SMILES for 6-[[4-amino-3-(difluoromethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(N)c(C(F)F)c3)S(=O)O)c(C3CC3)cc12.

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

The InChIKey is CJXBITJXWHJOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4S/c1-32-27(34)24-20-11-18(15-3-4-15)22(12-23(20)37-25(24)16-5-7-17(28)8-6-16)33(38(35)36)13-14-2-9-21(31)19(10-14)26(29)30/h2,5-12,15,26H,3-4,13,31H2,1H3,(H,32,34)(H,35,36).

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

6-[[4-amino-3-(difluoromethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran has a molecular weight of 543.57 g/mol, XLogP of 6.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-amino-3-(difluoromethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran is sourced from PubChem (CID 86696017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).