2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrol-3-yl]acetamide

C22H18F8N2O4S — CID 122678781

About 2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrol-3-yl]acetamide

2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrol-3-yl]acetamide (PubChem CID 122678781) has the molecular formula C22H18F8N2O4S and a molecular weight of 558.45 g/mol. Its IUPAC name is 2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrol-3-yl]acetamide
• PubChem CID: 122678781
• Molecular Formula: C22H18F8N2O4S
• Molecular Weight: 558.45 g/mol
• Exact Mass: 558.09
• IUPAC Name: 2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrol-3-yl]acetamide
• SMILES: NC(=O)CN1CCC2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3OCC12
• InChI: InChI=1S/C22H18F8N2O4S/c23-13-2-4-14(5-3-13)37(34,35)19-7-8-32(10-18(31)33)17(19)11-36-16-9-12(1-6-15(16)19)20(24,21(25,26)27)22(28,29)30/h1-6,9,17H,7-8,10-11H2,(H2,31,33)
• InChIKey: LCXOZLWBOIWNGY-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 89.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.45
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrol-3-yl]acetamide?

The IUPAC name of 2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrol-3-yl]acetamide (CID 122678781) is 2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrol-3-yl]acetamide.

What is the SMILES notation for 2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrol-3-yl]acetamide?

The canonical SMILES for 2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrol-3-yl]acetamide is NC(=O)CN1CCC2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3OCC12.

What is the InChIKey of 2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrol-3-yl]acetamide?

The InChIKey is LCXOZLWBOIWNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F8N2O4S/c23-13-2-4-14(5-3-13)37(34,35)19-7-8-32(10-18(31)33)17(19)11-36-16-9-12(1-6-15(16)19)20(24,21(25,26)27)22(28,29)30/h1-6,9,17H,7-8,10-11H2,(H2,31,33).

What are the key properties of 2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrol-3-yl]acetamide?

2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrol-3-yl]acetamide has a molecular weight of 558.45 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrol-3-yl]acetamide is sourced from PubChem (CID 122678781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).