[(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C63H72F6N6O18S3 — CID 58582701

About [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 58582701) has the molecular formula C63H72F6N6O18S3 and a molecular weight of 1411.48 g/mol. Its IUPAC name is [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

• Compound Name: [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
• PubChem CID: 58582701
• Molecular Formula: C63H72F6N6O18S3
• Molecular Weight: 1411.48 g/mol
• Exact Mass: 1410.40
• IUPAC Name: [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
• SMILES: C/C(=N\OS(=O)(=O)CC12CCC(CC1=O)C2(C)C)c1ccc(OCCn2c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)CC45CCC(CC4=O)C5(C)C)C(F)(F)F)cc3)c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)CC45CCC(CC4=O)C5(C)C)C(F)(F)F)cc3)c2=O)cc1
• InChI: InChI=1S/C63H72F6N6O18S3/c1-38(70-91-94(82,83)35-59-23-20-42(32-48(59)76)56(59,2)3)39-8-14-45(15-9-39)88-29-26-73-53(79)74(27-30-89-46-16-10-40(11-17-46)51(62(64,65)66)71-92-95(84,85)36-60-24-21-43(33-49(60)77)57(60,4)5)55(81)75(54(73)80)28-31-90-47-18-12-41(13-19-47)52(63(67,68)69)72-93-96(86,87)37-61-25-22-44(34-50(61)78)58(61,6)7/h8-19,42-44H,20-37H2,1-7H3/b70-38+,71-51-,72-52-
• InChIKey: FWKMCOSPJJXMGC-BHNBOGCQSA-N
• XLogP: 7.89
• TPSA: 312.09 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1411.48
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The IUPAC name of [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 58582701) is [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

What is the SMILES notation for [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The canonical SMILES for [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is C/C(=N\OS(=O)(=O)CC12CCC(CC1=O)C2(C)C)c1ccc(OCCn2c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)CC45CCC(CC4=O)C5(C)C)C(F)(F)F)cc3)c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)CC45CCC(CC4=O)C5(C)C)C(F)(F)F)cc3)c2=O)cc1.

What is the InChIKey of [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The InChIKey is FWKMCOSPJJXMGC-BHNBOGCQSA-N. The full InChI is InChI=1S/C63H72F6N6O18S3/c1-38(70-91-94(82,83)35-59-23-20-42(32-48(59)76)56(59,2)3)39-8-14-45(15-9-39)88-29-26-73-53(79)74(27-30-89-46-16-10-40(11-17-46)51(62(64,65)66)71-92-95(84,85)36-60-24-21-43(33-49(60)77)57(60,4)5)55(81)75(54(73)80)28-31-90-47-18-12-41(13-19-47)52(63(67,68)69)72-93-96(86,87)37-61-25-22-44(34-50(61)78)58(61,6)7/h8-19,42-44H,20-37H2,1-7H3/b70-38+,71-51-,72-52-.

What are the key properties of [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

[(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 1411.48 g/mol, XLogP of 7.89, 27 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 58582701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).