6-[2-(4-bromo-3-methoxyphenyl)ethyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran

C28H25BrFN2O5S- — CID 123666952

About 6-[2-(4-bromo-3-methoxyphenyl)ethyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran

6-[2-(4-bromo-3-methoxyphenyl)ethyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran (PubChem CID 123666952) has the molecular formula C28H25BrFN2O5S- and a molecular weight of 600.49 g/mol. Its IUPAC name is 6-[2-(4-bromo-3-methoxyphenyl)ethyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran.

Molecular Properties

• Compound Name: 6-[2-(4-bromo-3-methoxyphenyl)ethyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran
• PubChem CID: 123666952
• Molecular Formula: C28H25BrFN2O5S-
• Molecular Weight: 600.49 g/mol
• Exact Mass: 599.07
• IUPAC Name: 6-[2-(4-bromo-3-methoxyphenyl)ethyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran
• SMILES: COc1cc(CCN(c2cc3oc(Cc4ccc(F)cc4)c(C(N)=O)c3cc2C2CC2)S(=O)[O-])ccc1Br
• InChI: InChI=1S/C28H26BrFN2O5S/c1-36-25-12-17(4-9-22(25)29)10-11-32(38(34)35)23-15-24-21(14-20(23)18-5-6-18)27(28(31)33)26(37-24)13-16-2-7-19(30)8-3-16/h2-4,7-9,12,14-15,18H,5-6,10-11,13H2,1H3,(H2,31,33)(H,34,35)/p-1
• InChIKey: KQNSHVACDOMTJP-UHFFFAOYSA-M
• XLogP: 5.75
• TPSA: 108.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.49
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
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-[2-(4-bromo-3-methoxyphenyl)ethyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran?

The IUPAC name of 6-[2-(4-bromo-3-methoxyphenyl)ethyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran (CID 123666952) is 6-[2-(4-bromo-3-methoxyphenyl)ethyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran.

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

The canonical SMILES for 6-[2-(4-bromo-3-methoxyphenyl)ethyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran is COc1cc(CCN(c2cc3oc(Cc4ccc(F)cc4)c(C(N)=O)c3cc2C2CC2)S(=O)[O-])ccc1Br.

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

The InChIKey is KQNSHVACDOMTJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H26BrFN2O5S/c1-36-25-12-17(4-9-22(25)29)10-11-32(38(34)35)23-15-24-21(14-20(23)18-5-6-18)27(28(31)33)26(37-24)13-16-2-7-19(30)8-3-16/h2-4,7-9,12,14-15,18H,5-6,10-11,13H2,1H3,(H2,31,33)(H,34,35)/p-1.

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

6-[2-(4-bromo-3-methoxyphenyl)ethyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran has a molecular weight of 600.49 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-bromo-3-methoxyphenyl)ethyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran is sourced from PubChem (CID 123666952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).