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

C27H29F2N5O4S2 — CID 58557570

About 12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[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-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 58557570) has the molecular formula C27H29F2N5O4S2 and a molecular weight of 589.69 g/mol. Its IUPAC name is 12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[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-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• PubChem CID: 58557570
• Molecular Formula: C27H29F2N5O4S2
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.16
• IUPAC Name: 12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c2ccc2nnc(C45CCC(CS(=O)(=O)N6CC(F)(F)C6)(CC4)CC5)n23)cc1
• InChI: InChI=1S/C27H29F2N5O4S2/c1-19-2-4-20(5-3-19)40(37,38)33-15-8-22-21(33)6-7-23-30-31-24(34(22)23)26-12-9-25(10-13-26,11-14-26)18-39(35,36)32-16-27(28,29)17-32/h2-8,15H,9-14,16-18H2,1H3
• InChIKey: OIUGTEKIFSXRLD-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 106.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-1,5,10,11-tetrazatricyclo[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-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 58557570) is 12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[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-1,5,10,11-tetrazatricyclo[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-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1ccc(S(=O)(=O)n2ccc3c2ccc2nnc(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-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The InChIKey is OIUGTEKIFSXRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O4S2/c1-19-2-4-20(5-3-19)40(37,38)33-15-8-22-21(33)6-7-23-30-31-24(34(22)23)26-12-9-25(10-13-26,11-14-26)18-39(35,36)32-16-27(28,29)17-32/h2-8,15H,9-14,16-18H2,1H3.

What are the key properties of 12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[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-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 589.69 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 58557570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).