[5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-yl]methyl formate

C₂₀H₁₈FNO₅S — CID 174716725

About [5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-yl]methyl formate

[5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-yl]methyl formate (PubChem CID 174716725) has the molecular formula C₂₀H₁₈FNO₅S and a molecular weight of 403.43 g/mol. Its IUPAC name is [5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-yl]methyl formate.

Molecular Properties

• Compound Name: [5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-yl]methyl formate
• PubChem CID: 174716725
• Molecular Formula: C₂₀H₁₈FNO₅S
• Molecular Weight: 403.43 g/mol
• Exact Mass: 403.09
• IUPAC Name: [5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-yl]methyl formate
• SMILES: CS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(COC=O)c2cc1C1CC1
• InChI: InChI=1S/C20H18FNO5S/c1-28(24,25)22-18-9-19-16(8-15(18)12-2-3-12)17(10-26-11-23)20(27-19)13-4-6-14(21)7-5-13/h4-9,11-12,22H,2-3,10H2,1H3
• InChIKey: NUACCUUKLMGTFO-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 85.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.43
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-yl]methyl formate?

The IUPAC name of [5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-yl]methyl formate (CID 174716725) is [5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-yl]methyl formate.

What is the SMILES notation for [5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-yl]methyl formate?

The canonical SMILES for [5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-yl]methyl formate is CS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(COC=O)c2cc1C1CC1.

What is the InChIKey of [5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-yl]methyl formate?

The InChIKey is NUACCUUKLMGTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO5S/c1-28(24,25)22-18-9-19-16(8-15(18)12-2-3-12)17(10-26-11-23)20(27-19)13-4-6-14(21)7-5-13/h4-9,11-12,22H,2-3,10H2,1H3.

What are the key properties of [5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-yl]methyl formate?

[5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-yl]methyl formate has a molecular weight of 403.43 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-yl]methyl formate is sourced from PubChem (CID 174716725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174716725 — identifiers, structure, computed properties (public domain)

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