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

C22H24BrF3N4O8S — CID 139931455

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

(2,2,2-trifluoroacetyl) (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propaneperoxoate (PubChem CID 139931455) has the molecular formula C22H24BrF3N4O8S and a molecular weight of 641.42 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propaneperoxoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propaneperoxoate
• PubChem CID: 139931455
• Molecular Formula: C22H24BrF3N4O8S
• Molecular Weight: 641.42 g/mol
• Exact Mass: 640.05
• IUPAC Name: (2,2,2-trifluoroacetyl) (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propaneperoxoate
• SMILES: Cc1cc(Br)ccc1S(=O)(=O)N[C@@H](Cc1ccc(OCCCON=C(N)N)cc1)C(=O)OOC(=O)C(F)(F)F
• InChI: InChI=1S/C22H24BrF3N4O8S/c1-13-11-15(23)5-8-18(13)39(33,34)30-17(19(31)37-38-20(32)22(24,25)26)12-14-3-6-16(7-4-14)35-9-2-10-36-29-21(27)28/h3-8,11,17,30H,2,9-10,12H2,1H3,(H4,27,28,29)/t17-/m0/s1
• InChIKey: KNTVZMIPTWXWNZ-KRWDZBQOSA-N
• XLogP: 2.18
• 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	641.42
LogP ≤ 5	2.18
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-bromo-2-methylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propaneperoxoate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propaneperoxoate (CID 139931455) is (2,2,2-trifluoroacetyl) (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propaneperoxoate.

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

The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propaneperoxoate is Cc1cc(Br)ccc1S(=O)(=O)N[C@@H](Cc1ccc(OCCCON=C(N)N)cc1)C(=O)OOC(=O)C(F)(F)F.

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

The InChIKey is KNTVZMIPTWXWNZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24BrF3N4O8S/c1-13-11-15(23)5-8-18(13)39(33,34)30-17(19(31)37-38-20(32)22(24,25)26)12-14-3-6-16(7-4-14)35-9-2-10-36-29-21(27)28/h3-8,11,17,30H,2,9-10,12H2,1H3,(H4,27,28,29)/t17-/m0/s1.

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

(2,2,2-trifluoroacetyl) (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propaneperoxoate has a molecular weight of 641.42 g/mol, XLogP of 2.18, 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)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propaneperoxoate is sourced from PubChem (CID 139931455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).