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

C25H31F3N4O8S — CID 139931472

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

(2,2,2-trifluoroacetyl) (2S)-2-[(4-butylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propaneperoxoate (PubChem CID 139931472) has the molecular formula C25H31F3N4O8S and a molecular weight of 604.60 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-2-[(4-butylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propaneperoxoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2S)-2-[(4-butylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propaneperoxoate
• PubChem CID: 139931472
• Molecular Formula: C25H31F3N4O8S
• Molecular Weight: 604.60 g/mol
• Exact Mass: 604.18
• IUPAC Name: (2,2,2-trifluoroacetyl) (2S)-2-[(4-butylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propaneperoxoate
• SMILES: CCCCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OCCCON=C(N)N)cc2)C(=O)OOC(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C25H31F3N4O8S/c1-2-3-5-17-8-12-20(13-9-17)41(35,36)32-21(22(33)39-40-23(34)25(26,27)28)16-18-6-10-19(11-7-18)37-14-4-15-38-31-24(29)30/h6-13,21,32H,2-5,14-16H2,1H3,(H4,29,30,31)/t21-/m0/s1
• InChIKey: WWNMDXKUQPYMHX-NRFANRHFSA-N
• XLogP: 2.46
• TPSA: 181.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.60
LogP ≤ 5	2.46
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)-2-[(4-butylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propaneperoxoate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[(4-butylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propaneperoxoate (CID 139931472) is (2,2,2-trifluoroacetyl) (2S)-2-[(4-butylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propaneperoxoate.

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

The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-2-[(4-butylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propaneperoxoate is CCCCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OCCCON=C(N)N)cc2)C(=O)OOC(=O)C(F)(F)F)cc1.

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

The InChIKey is WWNMDXKUQPYMHX-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31F3N4O8S/c1-2-3-5-17-8-12-20(13-9-17)41(35,36)32-21(22(33)39-40-23(34)25(26,27)28)16-18-6-10-19(11-7-18)37-14-4-15-38-31-24(29)30/h6-13,21,32H,2-5,14-16H2,1H3,(H4,29,30,31)/t21-/m0/s1.

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

(2,2,2-trifluoroacetyl) (2S)-2-[(4-butylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propaneperoxoate has a molecular weight of 604.60 g/mol, XLogP of 2.46, 15 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)-2-[(4-butylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propaneperoxoate is sourced from PubChem (CID 139931472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).