[(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] phenylmethanesulfonate

C54H48F6N6O15S3 — CID 172932480

About [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] phenylmethanesulfonate

[(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] phenylmethanesulfonate (PubChem CID 172932480) has the molecular formula C54H48F6N6O15S3 and a molecular weight of 1231.19 g/mol. Its IUPAC name is [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] phenylmethanesulfonate.

Molecular Properties

• Compound Name: [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] phenylmethanesulfonate
• PubChem CID: 172932480
• Molecular Formula: C54H48F6N6O15S3
• Molecular Weight: 1231.19 g/mol
• Exact Mass: 1230.22
• IUPAC Name: [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] phenylmethanesulfonate
• SMILES: C/C(=N\OS(=O)(=O)Cc1ccccc1)c1ccc(OCCn2c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)Cc4ccccc4)C(F)(F)F)cc3)c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)Cc4ccccc4)C(F)(F)F)cc3)c2=O)cc1
• InChI: InChI=1S/C54H48F6N6O15S3/c1-38(61-79-82(70,71)35-39-11-5-2-6-12-39)42-17-23-45(24-18-42)76-32-29-64-50(67)65(30-33-77-46-25-19-43(20-26-46)48(53(55,56)57)62-80-83(72,73)36-40-13-7-3-8-14-40)52(69)66(51(64)68)31-34-78-47-27-21-44(22-28-47)49(54(58,59)60)63-81-84(74,75)37-41-15-9-4-10-16-41/h2-28H,29-37H2,1H3/b61-38+,62-48-,63-49-
• InChIKey: ODJWMMMNJSGLOM-GQUFPNTJSA-N
• XLogP: 7.31
• TPSA: 260.88 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.19
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

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-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] phenylmethanesulfonate?

The IUPAC name of [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] phenylmethanesulfonate (CID 172932480) is [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] phenylmethanesulfonate.

What is the SMILES notation for [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] phenylmethanesulfonate?

The canonical SMILES for [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] phenylmethanesulfonate is C/C(=N\OS(=O)(=O)Cc1ccccc1)c1ccc(OCCn2c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)Cc4ccccc4)C(F)(F)F)cc3)c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)Cc4ccccc4)C(F)(F)F)cc3)c2=O)cc1.

What is the InChIKey of [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] phenylmethanesulfonate?

The InChIKey is ODJWMMMNJSGLOM-GQUFPNTJSA-N. The full InChI is InChI=1S/C54H48F6N6O15S3/c1-38(61-79-82(70,71)35-39-11-5-2-6-12-39)42-17-23-45(24-18-42)76-32-29-64-50(67)65(30-33-77-46-25-19-43(20-26-46)48(53(55,56)57)62-80-83(72,73)36-40-13-7-3-8-14-40)52(69)66(51(64)68)31-34-78-47-27-21-44(22-28-47)49(54(58,59)60)63-81-84(74,75)37-41-15-9-4-10-16-41/h2-28H,29-37H2,1H3/b61-38+,62-48-,63-49-.

What are the key properties of [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] phenylmethanesulfonate?

[(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] phenylmethanesulfonate has a molecular weight of 1231.19 g/mol, XLogP of 7.31, 27 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] phenylmethanesulfonate is sourced from PubChem (CID 172932480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).