6-[3-[4-bromo-3-(trifluoromethyl)phenyl]propyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran

C29H24BrF4N2O4S- — CID 123918793

About 6-[3-[4-bromo-3-(trifluoromethyl)phenyl]propyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran

6-[3-[4-bromo-3-(trifluoromethyl)phenyl]propyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran (PubChem CID 123918793) has the molecular formula C29H24BrF4N2O4S- and a molecular weight of 652.48 g/mol. Its IUPAC name is 6-[3-[4-bromo-3-(trifluoromethyl)phenyl]propyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran.

Molecular Properties

• Compound Name: 6-[3-[4-bromo-3-(trifluoromethyl)phenyl]propyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran
• PubChem CID: 123918793
• Molecular Formula: C29H24BrF4N2O4S-
• Molecular Weight: 652.48 g/mol
• Exact Mass: 651.06
• IUPAC Name: 6-[3-[4-bromo-3-(trifluoromethyl)phenyl]propyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran
• SMILES: NC(=O)c1c(Cc2ccc(F)cc2)oc2cc(N(CCCc3ccc(Br)c(C(F)(F)F)c3)S(=O)[O-])c(C3CC3)cc12
• InChI: InChI=1S/C29H25BrF4N2O4S/c30-23-10-5-16(12-22(23)29(32,33)34)2-1-11-36(41(38)39)24-15-25-21(14-20(24)18-6-7-18)27(28(35)37)26(40-25)13-17-3-8-19(31)9-4-17/h3-5,8-10,12,14-15,18H,1-2,6-7,11,13H2,(H2,35,37)(H,38,39)/p-1
• InChIKey: WXMJNQTVXYABMF-UHFFFAOYSA-M
• XLogP: 7.15
• TPSA: 99.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.48
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
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-[3-[4-bromo-3-(trifluoromethyl)phenyl]propyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran?

The IUPAC name of 6-[3-[4-bromo-3-(trifluoromethyl)phenyl]propyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran (CID 123918793) is 6-[3-[4-bromo-3-(trifluoromethyl)phenyl]propyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran.

What is the SMILES notation for 6-[3-[4-bromo-3-(trifluoromethyl)phenyl]propyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran?

The canonical SMILES for 6-[3-[4-bromo-3-(trifluoromethyl)phenyl]propyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran is NC(=O)c1c(Cc2ccc(F)cc2)oc2cc(N(CCCc3ccc(Br)c(C(F)(F)F)c3)S(=O)[O-])c(C3CC3)cc12.

What is the InChIKey of 6-[3-[4-bromo-3-(trifluoromethyl)phenyl]propyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran?

The InChIKey is WXMJNQTVXYABMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H25BrF4N2O4S/c30-23-10-5-16(12-22(23)29(32,33)34)2-1-11-36(41(38)39)24-15-25-21(14-20(24)18-6-7-18)27(28(35)37)26(40-25)13-17-3-8-19(31)9-4-17/h3-5,8-10,12,14-15,18H,1-2,6-7,11,13H2,(H2,35,37)(H,38,39)/p-1.

What are the key properties of 6-[3-[4-bromo-3-(trifluoromethyl)phenyl]propyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran?

6-[3-[4-bromo-3-(trifluoromethyl)phenyl]propyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran has a molecular weight of 652.48 g/mol, XLogP of 7.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-bromo-3-(trifluoromethyl)phenyl]propyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran is sourced from PubChem (CID 123918793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).