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

C21H22F3IN4O8S — CID 139931527

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

(2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4-iodophenyl)sulfonylamino]propaneperoxoate (PubChem CID 139931527) has the molecular formula C21H22F3IN4O8S and a molecular weight of 674.39 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4-iodophenyl)sulfonylamino]propaneperoxoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4-iodophenyl)sulfonylamino]propaneperoxoate
• PubChem CID: 139931527
• Molecular Formula: C21H22F3IN4O8S
• Molecular Weight: 674.39 g/mol
• Exact Mass: 674.02
• IUPAC Name: (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4-iodophenyl)sulfonylamino]propaneperoxoate
• SMILES: NC(N)=NOCCCOc1ccc(C[C@H](NS(=O)(=O)c2ccc(I)cc2)C(=O)OOC(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C21H22F3IN4O8S/c22-21(23,24)19(31)37-36-18(30)17(29-38(32,33)16-8-4-14(25)5-9-16)12-13-2-6-15(7-3-13)34-10-1-11-35-28-20(26)27/h2-9,17,29H,1,10-12H2,(H4,26,27,28)/t17-/m0/s1
• InChIKey: XVPQGSVULGBQJG-KRWDZBQOSA-N
• XLogP: 1.72
• TPSA: 181.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.39
LogP ≤ 5	1.72
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4-iodophenyl)sulfonylamino]propaneperoxoate (CID 139931527) is (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4-iodophenyl)sulfonylamino]propaneperoxoate.

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

The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4-iodophenyl)sulfonylamino]propaneperoxoate is NC(N)=NOCCCOc1ccc(C[C@H](NS(=O)(=O)c2ccc(I)cc2)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-[(4-iodophenyl)sulfonylamino]propaneperoxoate?

The InChIKey is XVPQGSVULGBQJG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22F3IN4O8S/c22-21(23,24)19(31)37-36-18(30)17(29-38(32,33)16-8-4-14(25)5-9-16)12-13-2-6-15(7-3-13)34-10-1-11-35-28-20(26)27/h2-9,17,29H,1,10-12H2,(H4,26,27,28)/t17-/m0/s1.

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

(2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4-iodophenyl)sulfonylamino]propaneperoxoate has a molecular weight of 674.39 g/mol, XLogP of 1.72, 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-[(4-iodophenyl)sulfonylamino]propaneperoxoate is sourced from PubChem (CID 139931527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).