12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C26H28F2N6O4S2 — CID 58557441

About 12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 58557441) has the molecular formula C26H28F2N6O4S2 and a molecular weight of 590.68 g/mol. Its IUPAC name is 12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

• Compound Name: 12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• PubChem CID: 58557441
• Molecular Formula: C26H28F2N6O4S2
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.16
• IUPAC Name: 12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(CS(=O)(=O)N6CC(F)(F)C6)(CC4)CC5)n23)cc1
• InChI: InChI=1S/C26H28F2N6O4S2/c1-18-2-4-19(5-3-18)40(37,38)33-13-6-20-22(33)29-14-21-30-31-23(34(20)21)25-10-7-24(8-11-25,9-12-25)17-39(35,36)32-15-26(27,28)16-32/h2-6,13-14H,7-12,15-17H2,1H3
• InChIKey: MLLUGLNTGXIESN-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 119.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The IUPAC name of 12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 58557441) is 12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

What is the SMILES notation for 12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The canonical SMILES for 12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(CS(=O)(=O)N6CC(F)(F)C6)(CC4)CC5)n23)cc1.

What is the InChIKey of 12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The InChIKey is MLLUGLNTGXIESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O4S2/c1-18-2-4-19(5-3-18)40(37,38)33-13-6-20-22(33)29-14-21-30-31-23(34(20)21)25-10-7-24(8-11-25,9-12-25)17-39(35,36)32-15-26(27,28)16-32/h2-6,13-14H,7-12,15-17H2,1H3.

What are the key properties of 12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 590.68 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 58557441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).