3-(diaminomethylideneamino)oxy-2-[3-[(4-ethenylphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid

C21H25F3N6O7S — CID 22178585

About 3-(diaminomethylideneamino)oxy-2-[3-[(4-ethenylphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid

3-(diaminomethylideneamino)oxy-2-[3-[(4-ethenylphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 22178585) has the molecular formula C21H25F3N6O7S and a molecular weight of 562.53 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)oxy-2-[3-[(4-ethenylphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(diaminomethylideneamino)oxy-2-[3-[(4-ethenylphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 22178585
• Molecular Formula: C21H25F3N6O7S
• Molecular Weight: 562.53 g/mol
• Exact Mass: 562.15
• IUPAC Name: 3-(diaminomethylideneamino)oxy-2-[3-[(4-ethenylphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid
• SMILES: C=Cc1ccc(S(=O)(=O)Nc2ccc(C)n(C(C(N)=O)C(C)ON=C(N)N)c2=O)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24N6O5S.C2HF3O2/c1-4-13-6-8-14(9-7-13)31(28,29)24-15-10-5-11(2)25(18(15)27)16(17(20)26)12(3)30-23-19(21)22;3-2(4,5)1(6)7/h4-10,12,16,24H,1H2,2-3H3,(H2,20,26)(H4,21,22,23);(H,6,7)
• InChIKey: IDAVMPBZHUHKFB-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 222.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.53
LogP ≤ 5	0.85
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-[3-[(4-ethenylphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(diaminomethylideneamino)oxy-2-[3-[(4-ethenylphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid (CID 22178585) is 3-(diaminomethylideneamino)oxy-2-[3-[(4-ethenylphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(diaminomethylideneamino)oxy-2-[3-[(4-ethenylphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(diaminomethylideneamino)oxy-2-[3-[(4-ethenylphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid is C=Cc1ccc(S(=O)(=O)Nc2ccc(C)n(C(C(N)=O)C(C)ON=C(N)N)c2=O)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(diaminomethylideneamino)oxy-2-[3-[(4-ethenylphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid?

The InChIKey is IDAVMPBZHUHKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O5S.C2HF3O2/c1-4-13-6-8-14(9-7-13)31(28,29)24-15-10-5-11(2)25(18(15)27)16(17(20)26)12(3)30-23-19(21)22;3-2(4,5)1(6)7/h4-10,12,16,24H,1H2,2-3H3,(H2,20,26)(H4,21,22,23);(H,6,7).

What are the key properties of 3-(diaminomethylideneamino)oxy-2-[3-[(4-ethenylphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid?

3-(diaminomethylideneamino)oxy-2-[3-[(4-ethenylphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 562.53 g/mol, XLogP of 0.85, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(diaminomethylideneamino)oxy-2-[3-[(4-ethenylphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22178585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).