[[2,2,2-trifluoro-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate

C42H45F9N6O15S3 — CID 58616584

About [[2,2,2-trifluoro-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate

[[2,2,2-trifluoro-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate (PubChem CID 58616584) has the molecular formula C42H45F9N6O15S3 and a molecular weight of 1141.03 g/mol. Its IUPAC name is [[2,2,2-trifluoro-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate.

Molecular Properties

• Compound Name: [[2,2,2-trifluoro-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate
• PubChem CID: 58616584
• Molecular Formula: C42H45F9N6O15S3
• Molecular Weight: 1141.03 g/mol
• Exact Mass: 1140.20
• IUPAC Name: [[2,2,2-trifluoro-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate
• SMILES: CCCS(=O)(=O)ON=C(c1ccc(OCCn2c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)CCC)C(F)(F)F)cc3)c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)CCC)C(F)(F)F)cc3)c2=O)cc1)C(F)(F)F
• InChI: InChI=1S/C42H45F9N6O15S3/c1-4-25-73(61,62)70-52-34(40(43,44)45)28-7-13-31(14-8-28)67-22-19-55-37(58)56(20-23-68-32-15-9-29(10-16-32)35(41(46,47)48)53-71-74(63,64)26-5-2)39(60)57(38(55)59)21-24-69-33-17-11-30(12-18-33)36(42(49,50)51)54-72-75(65,66)27-6-3/h7-18H,4-6,19-27H2,1-3H3/b52-34-,53-35-,54-36?
• InChIKey: MZBIKKRSQRMXIP-KIJFIZLUSA-N
• XLogP: 5.48
• TPSA: 260.88 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.03
LogP ≤ 5	5.48
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 [[2,2,2-trifluoro-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate?

The IUPAC name of [[2,2,2-trifluoro-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate (CID 58616584) is [[2,2,2-trifluoro-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate.

What is the SMILES notation for [[2,2,2-trifluoro-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate?

The canonical SMILES for [[2,2,2-trifluoro-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate is CCCS(=O)(=O)ON=C(c1ccc(OCCn2c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)CCC)C(F)(F)F)cc3)c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)CCC)C(F)(F)F)cc3)c2=O)cc1)C(F)(F)F.

What is the InChIKey of [[2,2,2-trifluoro-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate?

The InChIKey is MZBIKKRSQRMXIP-KIJFIZLUSA-N. The full InChI is InChI=1S/C42H45F9N6O15S3/c1-4-25-73(61,62)70-52-34(40(43,44)45)28-7-13-31(14-8-28)67-22-19-55-37(58)56(20-23-68-32-15-9-29(10-16-32)35(41(46,47)48)53-71-74(63,64)26-5-2)39(60)57(38(55)59)21-24-69-33-17-11-30(12-18-33)36(42(49,50)51)54-72-75(65,66)27-6-3/h7-18H,4-6,19-27H2,1-3H3/b52-34-,53-35-,54-36?.

What are the key properties of [[2,2,2-trifluoro-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate?

[[2,2,2-trifluoro-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate has a molecular weight of 1141.03 g/mol, XLogP of 5.48, 27 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [[2,2,2-trifluoro-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate is sourced from PubChem (CID 58616584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).