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;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine;trifluoromethanesulfonate

C56H62F7N15O11S5 — CID 158317927

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;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine;trifluoromethanesulfonate

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;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine;trifluoromethanesulfonate (PubChem CID 158317927) has the molecular formula C56H62F7N15O11S5 and a molecular weight of 1414.53 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;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine;trifluoromethanesulfonate.

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;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine;trifluoromethanesulfonate
• PubChem CID: 158317927
• Molecular Formula: C56H62F7N15O11S5
• Molecular Weight: 1414.53 g/mol
• Exact Mass: 1413.32
• 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;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine;trifluoromethanesulfonate
• SMILES: C[n+]1ccn(S(=O)(=O)N2CC(F)(F)C2)c1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(CS(=O)(=O)N6CC(F)(F)C6)(CC4)CC5)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(N)(CC4)CC5)n23)cc1.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C26H28F2N6O4S2.C22H24N6O2S.C7H10F2N3O2S.CHF3O3S/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;1-15-2-4-16(5-3-15)31(29,30)27-13-6-17-19(27)24-14-18-25-26-20(28(17)18)21-7-10-22(23,11-8-21)12-9-21;1-10-2-3-11(6-10)15(13,14)12-4-7(8,9)5-12;2-1(3,4)8(5,6)7/h2-6,13-14H,7-12,15-17H2,1H3;2-6,13-14H,7-12,23H2,1H3;2-3,6H,4-5H2,1H3;(H,5,6,7)/q;;+1;/p-1
• InChIKey: GOMMWUSSTXGGGC-UHFFFAOYSA-M
• XLogP: 5.83
• TPSA: 331.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1414.53
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine;trifluoromethanesulfonate?

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;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine;trifluoromethanesulfonate (CID 158317927) 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;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine;trifluoromethanesulfonate.

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;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine;trifluoromethanesulfonate?

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;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine;trifluoromethanesulfonate is C[n+]1ccn(S(=O)(=O)N2CC(F)(F)C2)c1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(CS(=O)(=O)N6CC(F)(F)C6)(CC4)CC5)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(N)(CC4)CC5)n23)cc1.O=S(=O)([O-])C(F)(F)F.

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;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine;trifluoromethanesulfonate?

The InChIKey is GOMMWUSSTXGGGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H28F2N6O4S2.C22H24N6O2S.C7H10F2N3O2S.CHF3O3S/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;1-15-2-4-16(5-3-15)31(29,30)27-13-6-17-19(27)24-14-18-25-26-20(28(17)18)21-7-10-22(23,11-8-21)12-9-21;1-10-2-3-11(6-10)15(13,14)12-4-7(8,9)5-12;2-1(3,4)8(5,6)7/h2-6,13-14H,7-12,15-17H2,1H3;2-6,13-14H,7-12,23H2,1H3;2-3,6H,4-5H2,1H3;(H,5,6,7)/q;;+1;/p-1.

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;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine;trifluoromethanesulfonate?

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;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine;trifluoromethanesulfonate has a molecular weight of 1414.53 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 23 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;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine;trifluoromethanesulfonate is sourced from PubChem (CID 158317927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).