(2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propaneperoxoate

C22H22F6N4O8S — CID 139931459

About (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propaneperoxoate

(2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propaneperoxoate (PubChem CID 139931459) has the molecular formula C22H22F6N4O8S and a molecular weight of 616.49 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propaneperoxoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propaneperoxoate
• PubChem CID: 139931459
• Molecular Formula: C22H22F6N4O8S
• Molecular Weight: 616.49 g/mol
• Exact Mass: 616.11
• IUPAC Name: (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propaneperoxoate
• SMILES: NC(N)=NOCCCOc1ccc(C[C@H](NS(=O)(=O)c2ccccc2C(F)(F)F)C(=O)OOC(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C22H22F6N4O8S/c23-21(24,25)15-4-1-2-5-17(15)41(35,36)32-16(18(33)39-40-19(34)22(26,27)28)12-13-6-8-14(9-7-13)37-10-3-11-38-31-20(29)30/h1-2,4-9,16,32H,3,10-12H2,(H4,29,30,31)/t16-/m0/s1
• InChIKey: JQXDVJQASQSDSA-INIZCTEOSA-N
• XLogP: 2.13
• TPSA: 181.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.49
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propaneperoxoate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propaneperoxoate (CID 139931459) is (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propaneperoxoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propaneperoxoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propaneperoxoate is NC(N)=NOCCCOc1ccc(C[C@H](NS(=O)(=O)c2ccccc2C(F)(F)F)C(=O)OOC(=O)C(F)(F)F)cc1.

What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propaneperoxoate?

The InChIKey is JQXDVJQASQSDSA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22F6N4O8S/c23-21(24,25)15-4-1-2-5-17(15)41(35,36)32-16(18(33)39-40-19(34)22(26,27)28)12-13-6-8-14(9-7-13)37-10-3-11-38-31-20(29)30/h1-2,4-9,16,32H,3,10-12H2,(H4,29,30,31)/t16-/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propaneperoxoate?

(2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propaneperoxoate has a molecular weight of 616.49 g/mol, XLogP of 2.13, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propaneperoxoate is sourced from PubChem (CID 139931459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).