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

C21H21F5N4O8S — CID 139931454

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

(2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(3,4-difluorophenyl)sulfonylamino]propaneperoxoate (PubChem CID 139931454) has the molecular formula C21H21F5N4O8S and a molecular weight of 584.48 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(3,4-difluorophenyl)sulfonylamino]propaneperoxoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(3,4-difluorophenyl)sulfonylamino]propaneperoxoate
• PubChem CID: 139931454
• Molecular Formula: C21H21F5N4O8S
• Molecular Weight: 584.48 g/mol
• Exact Mass: 584.10
• IUPAC Name: (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(3,4-difluorophenyl)sulfonylamino]propaneperoxoate
• SMILES: NC(N)=NOCCCOc1ccc(C[C@H](NS(=O)(=O)c2ccc(F)c(F)c2)C(=O)OOC(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C21H21F5N4O8S/c22-15-7-6-14(11-16(15)23)39(33,34)30-17(18(31)37-38-19(32)21(24,25)26)10-12-2-4-13(5-3-12)35-8-1-9-36-29-20(27)28/h2-7,11,17,30H,1,8-10H2,(H4,27,28,29)/t17-/m0/s1
• InChIKey: XEDAXCGUMKKVDI-KRWDZBQOSA-N
• XLogP: 1.39
• TPSA: 181.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.48
LogP ≤ 5	1.39
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-[(3,4-difluorophenyl)sulfonylamino]propaneperoxoate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(3,4-difluorophenyl)sulfonylamino]propaneperoxoate (CID 139931454) is (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(3,4-difluorophenyl)sulfonylamino]propaneperoxoate.

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

The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(3,4-difluorophenyl)sulfonylamino]propaneperoxoate is NC(N)=NOCCCOc1ccc(C[C@H](NS(=O)(=O)c2ccc(F)c(F)c2)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-[(3,4-difluorophenyl)sulfonylamino]propaneperoxoate?

The InChIKey is XEDAXCGUMKKVDI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21F5N4O8S/c22-15-7-6-14(11-16(15)23)39(33,34)30-17(18(31)37-38-19(32)21(24,25)26)10-12-2-4-13(5-3-12)35-8-1-9-36-29-20(27)28/h2-7,11,17,30H,1,8-10H2,(H4,27,28,29)/t17-/m0/s1.

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

(2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(3,4-difluorophenyl)sulfonylamino]propaneperoxoate has a molecular weight of 584.48 g/mol, XLogP of 1.39, 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-[(3,4-difluorophenyl)sulfonylamino]propaneperoxoate is sourced from PubChem (CID 139931454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).