3-(diaminomethylideneamino)oxy-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid

C20H22F6N6O7S — CID 22178616

About 3-(diaminomethylideneamino)oxy-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid

3-(diaminomethylideneamino)oxy-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 22178616) has the molecular formula C20H22F6N6O7S and a molecular weight of 604.49 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)oxy-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(diaminomethylideneamino)oxy-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 22178616
• Molecular Formula: C20H22F6N6O7S
• Molecular Weight: 604.49 g/mol
• Exact Mass: 604.12
• IUPAC Name: 3-(diaminomethylideneamino)oxy-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)c(=O)n1C(C(N)=O)C(C)ON=C(N)N.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H21F3N6O5S.C2HF3O2/c1-9-7-8-12(16(29)27(9)14(15(22)28)10(2)32-25-17(23)24)26-33(30,31)13-6-4-3-5-11(13)18(19,20)21;3-2(4,5)1(6)7/h3-8,10,14,26H,1-2H3,(H2,22,28)(H4,23,24,25);(H,6,7)
• InChIKey: RFEXQIIYIASREH-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 222.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.49
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)oxy-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(diaminomethylideneamino)oxy-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid (CID 22178616) is 3-(diaminomethylideneamino)oxy-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(diaminomethylideneamino)oxy-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(diaminomethylideneamino)oxy-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid is Cc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)c(=O)n1C(C(N)=O)C(C)ON=C(N)N.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(diaminomethylideneamino)oxy-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid?

The InChIKey is RFEXQIIYIASREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O5S.C2HF3O2/c1-9-7-8-12(16(29)27(9)14(15(22)28)10(2)32-25-17(23)24)26-33(30,31)13-6-4-3-5-11(13)18(19,20)21;3-2(4,5)1(6)7/h3-8,10,14,26H,1-2H3,(H2,22,28)(H4,23,24,25);(H,6,7).

What are the key properties of 3-(diaminomethylideneamino)oxy-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid?

3-(diaminomethylideneamino)oxy-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 604.49 g/mol, XLogP of 1.23, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(diaminomethylideneamino)oxy-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22178616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).