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

C58H64F7N13O11S5 — CID 159722221

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;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;4-[5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[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-1,5,10,11-tetrazatricyclo[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-1,5,10,11-tetrazatricyclo[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 159722221) has the molecular formula C58H64F7N13O11S5 and a molecular weight of 1412.55 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;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;4-[5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[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-1,5,10,11-tetrazatricyclo[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-1,5,10,11-tetrazatricyclo[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: 159722221
• Molecular Formula: C58H64F7N13O11S5
• Molecular Weight: 1412.55 g/mol
• Exact Mass: 1411.33
• 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;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;4-[5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[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)n2ccc3c2ccc2nnc(C45CCC(CS(=O)(=O)N6CC(F)(F)C6)(CC4)CC5)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ccc2nnc(C45CCC(N)(CC4)CC5)n23)cc1.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C27H29F2N5O4S2.C23H25N5O2S.C7H10F2N3O2S.CHF3O3S/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;1-16-2-4-17(5-3-16)31(29,30)27-15-8-19-18(27)6-7-20-25-26-21(28(19)20)22-9-12-23(24,13-10-22)14-11-22;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/h2-8,15H,9-14,16-18H2,1H3;2-8,15H,9-14,24H2,1H3;2-3,6H,4-5H2,1H3;(H,5,6,7)/q;;+1;/p-1
• InChIKey: NAEKDQBSQWDQPF-UHFFFAOYSA-M
• XLogP: 7.04
• TPSA: 305.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1412.55
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

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-1,5,10,11-tetrazatricyclo[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-1,5,10,11-tetrazatricyclo[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-1,5,10,11-tetrazatricyclo[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-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine;trifluoromethanesulfonate (CID 159722221) 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;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;4-[5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[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-1,5,10,11-tetrazatricyclo[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-1,5,10,11-tetrazatricyclo[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-1,5,10,11-tetrazatricyclo[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-1,5,10,11-tetrazatricyclo[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)n2ccc3c2ccc2nnc(C45CCC(CS(=O)(=O)N6CC(F)(F)C6)(CC4)CC5)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ccc2nnc(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-1,5,10,11-tetrazatricyclo[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-1,5,10,11-tetrazatricyclo[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 NAEKDQBSQWDQPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H29F2N5O4S2.C23H25N5O2S.C7H10F2N3O2S.CHF3O3S/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;1-16-2-4-17(5-3-16)31(29,30)27-15-8-19-18(27)6-7-20-25-26-21(28(19)20)22-9-12-23(24,13-10-22)14-11-22;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/h2-8,15H,9-14,16-18H2,1H3;2-8,15H,9-14,24H2,1H3;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-1,5,10,11-tetrazatricyclo[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-1,5,10,11-tetrazatricyclo[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-1,5,10,11-tetrazatricyclo[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-1,5,10,11-tetrazatricyclo[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 1412.55 g/mol, XLogP of 7.04, 11 rotatable bonds, 1 hydrogen bond donors, and 21 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;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;4-[5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[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 159722221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).