N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid

C19H21Cl2F3N6O7S — CID 22178663

About N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid

N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 22178663) has the molecular formula C19H21Cl2F3N6O7S and a molecular weight of 605.38 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 22178663
• Molecular Formula: C19H21Cl2F3N6O7S
• Molecular Weight: 605.38 g/mol
• Exact Mass: 604.05
• IUPAC Name: N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2Cl)c(=O)n1CC(=O)NCCON=C(N)N.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H20Cl2N6O5S.C2HF3O2/c1-10-2-4-13(24-31(28,29)14-5-3-11(18)8-12(14)19)16(27)25(10)9-15(26)22-6-7-30-23-17(20)21;3-2(4,5)1(6)7/h2-5,8,24H,6-7,9H2,1H3,(H,22,26)(H4,20,21,23);(H,6,7)
• InChIKey: PALWHGLUEHHSBG-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 208.20 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	605.38
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid (CID 22178663) is N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid is Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2Cl)c(=O)n1CC(=O)NCCON=C(N)N.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is PALWHGLUEHHSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N6O5S.C2HF3O2/c1-10-2-4-13(24-31(28,29)14-5-3-11(18)8-12(14)19)16(27)25(10)9-15(26)22-6-7-30-23-17(20)21;3-2(4,5)1(6)7/h2-5,8,24H,6-7,9H2,1H3,(H,22,26)(H4,20,21,23);(H,6,7).

What are the key properties of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?

N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 605.38 g/mol, XLogP of 1.22, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22178663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).