[2-(4-fluorophenyl)-1-(methylcarbamoyl)-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-7-yl]methyl methanesulfonate

C22H23FN2O8S2 — CID 86641545

About [2-(4-fluorophenyl)-1-(methylcarbamoyl)-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-7-yl]methyl methanesulfonate

[2-(4-fluorophenyl)-1-(methylcarbamoyl)-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-7-yl]methyl methanesulfonate (PubChem CID 86641545) has the molecular formula C22H23FN2O8S2 and a molecular weight of 526.56 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1-(methylcarbamoyl)-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-7-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [2-(4-fluorophenyl)-1-(methylcarbamoyl)-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-7-yl]methyl methanesulfonate
• PubChem CID: 86641545
• Molecular Formula: C22H23FN2O8S2
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.09
• IUPAC Name: [2-(4-fluorophenyl)-1-(methylcarbamoyl)-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-7-yl]methyl methanesulfonate
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c3c(c12)CC(COS(C)(=O)=O)O3
• InChI: InChI=1S/C22H23FN2O8S2/c1-24-22(26)19-18-15-9-14(11-31-35(4,29)30)32-21(15)16(25(2)34(3,27)28)10-17(18)33-20(19)12-5-7-13(23)8-6-12/h5-8,10,14H,9,11H2,1-4H3,(H,24,26)
• InChIKey: HCIKTAJELXGFMP-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 132.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1-(methylcarbamoyl)-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-7-yl]methyl methanesulfonate?

The IUPAC name of [2-(4-fluorophenyl)-1-(methylcarbamoyl)-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-7-yl]methyl methanesulfonate (CID 86641545) is [2-(4-fluorophenyl)-1-(methylcarbamoyl)-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-7-yl]methyl methanesulfonate.

What is the SMILES notation for [2-(4-fluorophenyl)-1-(methylcarbamoyl)-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-7-yl]methyl methanesulfonate?

The canonical SMILES for [2-(4-fluorophenyl)-1-(methylcarbamoyl)-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-7-yl]methyl methanesulfonate is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c3c(c12)CC(COS(C)(=O)=O)O3.

What is the InChIKey of [2-(4-fluorophenyl)-1-(methylcarbamoyl)-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-7-yl]methyl methanesulfonate?

The InChIKey is HCIKTAJELXGFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O8S2/c1-24-22(26)19-18-15-9-14(11-31-35(4,29)30)32-21(15)16(25(2)34(3,27)28)10-17(18)33-20(19)12-5-7-13(23)8-6-12/h5-8,10,14H,9,11H2,1-4H3,(H,24,26).

What are the key properties of [2-(4-fluorophenyl)-1-(methylcarbamoyl)-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-7-yl]methyl methanesulfonate?

[2-(4-fluorophenyl)-1-(methylcarbamoyl)-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-7-yl]methyl methanesulfonate has a molecular weight of 526.56 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-fluorophenyl)-1-(methylcarbamoyl)-5-[methyl(methylsulfonyl)amino]-7,8-dihydrofuro[3,2-e][1]benzofuran-7-yl]methyl methanesulfonate is sourced from PubChem (CID 86641545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).