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

C22H29F3N6O7S — CID 22178623

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

3-(diaminomethylideneamino)oxy-2-[6-methyl-2-oxo-3-[(4-propan-2-ylphenyl)sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 22178623) has the molecular formula C22H29F3N6O7S and a molecular weight of 578.57 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)oxy-2-[6-methyl-2-oxo-3-[(4-propan-2-ylphenyl)sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(diaminomethylideneamino)oxy-2-[6-methyl-2-oxo-3-[(4-propan-2-ylphenyl)sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 22178623
• Molecular Formula: C22H29F3N6O7S
• Molecular Weight: 578.57 g/mol
• Exact Mass: 578.18
• IUPAC Name: 3-(diaminomethylideneamino)oxy-2-[6-methyl-2-oxo-3-[(4-propan-2-ylphenyl)sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(NS(=O)(=O)c2ccc(C(C)C)cc2)c(=O)n1C(C(N)=O)C(C)ON=C(N)N.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H28N6O5S.C2HF3O2/c1-11(2)14-6-8-15(9-7-14)32(29,30)25-16-10-5-12(3)26(19(16)28)17(18(21)27)13(4)31-24-20(22)23;3-2(4,5)1(6)7/h5-11,13,17,25H,1-4H3,(H2,21,27)(H4,22,23,24);(H,6,7)
• InChIKey: NXFPVPHDJGHPJO-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 222.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.57
LogP ≤ 5	1.33
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-[(4-propan-2-ylphenyl)sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(diaminomethylideneamino)oxy-2-[6-methyl-2-oxo-3-[(4-propan-2-ylphenyl)sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid (CID 22178623) is 3-(diaminomethylideneamino)oxy-2-[6-methyl-2-oxo-3-[(4-propan-2-ylphenyl)sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-(diaminomethylideneamino)oxy-2-[6-methyl-2-oxo-3-[(4-propan-2-ylphenyl)sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid is Cc1ccc(NS(=O)(=O)c2ccc(C(C)C)cc2)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-[(4-propan-2-ylphenyl)sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid?

The InChIKey is NXFPVPHDJGHPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O5S.C2HF3O2/c1-11(2)14-6-8-15(9-7-14)32(29,30)25-16-10-5-12(3)26(19(16)28)17(18(21)27)13(4)31-24-20(22)23;3-2(4,5)1(6)7/h5-11,13,17,25H,1-4H3,(H2,21,27)(H4,22,23,24);(H,6,7).

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

3-(diaminomethylideneamino)oxy-2-[6-methyl-2-oxo-3-[(4-propan-2-ylphenyl)sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 578.57 g/mol, XLogP of 1.33, 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-[6-methyl-2-oxo-3-[(4-propan-2-ylphenyl)sulfonylamino]-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22178623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).