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

C21H27F3N6O7S — CID 22178591

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

3-(diaminomethylideneamino)oxy-N-methyl-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 22178591) has the molecular formula C21H27F3N6O7S and a molecular weight of 564.54 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)oxy-N-methyl-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(diaminomethylideneamino)oxy-N-methyl-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 22178591
• Molecular Formula: C21H27F3N6O7S
• Molecular Weight: 564.54 g/mol
• Exact Mass: 564.16
• IUPAC Name: 3-(diaminomethylideneamino)oxy-N-methyl-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid
• SMILES: CNC(=O)C(C(C)ON=C(N)N)n1c(C)ccc(NS(=O)(=O)c2cccc(C)c2)c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26N6O5S.C2HF3O2/c1-11-6-5-7-14(10-11)31(28,29)24-15-9-8-12(2)25(18(15)27)16(17(26)22-4)13(3)30-23-19(20)21;3-2(4,5)1(6)7/h5-10,13,16,24H,1-4H3,(H,22,26)(H4,20,21,23);(H,6,7)
• InChIKey: JIDDFOOAAJKZGW-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 208.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.54
LogP ≤ 5	0.78
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-N-methyl-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(diaminomethylideneamino)oxy-N-methyl-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid (CID 22178591) is 3-(diaminomethylideneamino)oxy-N-methyl-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-(diaminomethylideneamino)oxy-N-methyl-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid is CNC(=O)C(C(C)ON=C(N)N)n1c(C)ccc(NS(=O)(=O)c2cccc(C)c2)c1=O.O=C(O)C(F)(F)F.

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

The InChIKey is JIDDFOOAAJKZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O5S.C2HF3O2/c1-11-6-5-7-14(10-11)31(28,29)24-15-9-8-12(2)25(18(15)27)16(17(26)22-4)13(3)30-23-19(20)21;3-2(4,5)1(6)7/h5-10,13,16,24H,1-4H3,(H,22,26)(H4,20,21,23);(H,6,7).

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

3-(diaminomethylideneamino)oxy-N-methyl-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 564.54 g/mol, XLogP of 0.78, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(diaminomethylideneamino)oxy-N-methyl-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22178591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).