[1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide

C26H26F3NO7S — CID 18188965

About [1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide

[1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18188965) has the molecular formula C26H26F3NO7S and a molecular weight of 553.56 g/mol. Its IUPAC name is [1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

• Compound Name: [1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide
• PubChem CID: 18188965
• Molecular Formula: C26H26F3NO7S
• Molecular Weight: 553.56 g/mol
• Exact Mass: 553.14
• IUPAC Name: [1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide
• SMILES: COCCOCCOc1ccc2c(c1OC(F)F)-c1ccc(CS(N)(=O)=O)cc1C(c1cccc(F)c1)O2
• InChI: InChI=1S/C26H26F3NO7S/c1-33-9-10-34-11-12-35-22-8-7-21-23(25(22)37-26(28)29)19-6-5-16(15-38(30,31)32)13-20(19)24(36-21)17-3-2-4-18(27)14-17/h2-8,13-14,24,26H,9-12,15H2,1H3,(H2,30,31,32)
• InChIKey: YFAVTQLVULLMBJ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 106.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.56
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide?

The IUPAC name of [1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18188965) is [1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide.

What is the SMILES notation for [1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide?

The canonical SMILES for [1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide is COCCOCCOc1ccc2c(c1OC(F)F)-c1ccc(CS(N)(=O)=O)cc1C(c1cccc(F)c1)O2.

What is the InChIKey of [1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide?

The InChIKey is YFAVTQLVULLMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO7S/c1-33-9-10-34-11-12-35-22-8-7-21-23(25(22)37-26(28)29)19-6-5-16(15-38(30,31)32)13-20(19)24(36-21)17-3-2-4-18(27)14-17/h2-8,13-14,24,26H,9-12,15H2,1H3,(H2,30,31,32).

What are the key properties of [1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide?

[1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 553.56 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18188965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).