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

C19H22F3IN6O7S — CID 87781778

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

N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(4-iodophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 87781778) has the molecular formula C19H22F3IN6O7S and a molecular weight of 662.38 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(4-iodophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(4-iodophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87781778
• Molecular Formula: C19H22F3IN6O7S
• Molecular Weight: 662.38 g/mol
• Exact Mass: 662.03
• IUPAC Name: N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(4-iodophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(NS(=O)(=O)c2ccc(I)cc2)c(=O)n1CC(=O)NCCON=C(N)N.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H21IN6O5S.C2HF3O2/c1-11-2-7-14(23-30(27,28)13-5-3-12(18)4-6-13)16(26)24(11)10-15(25)21-8-9-29-22-17(19)20;3-2(4,5)1(6)7/h2-7,23H,8-10H2,1H3,(H,21,25)(H4,19,20,22);(H,6,7)
• InChIKey: XRUFFGYZHVKQSK-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 208.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.38
LogP ≤ 5	0.52
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': 'iodine', '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-[(4-iodophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(4-iodophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid (CID 87781778) is N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(4-iodophenyl)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-[(4-iodophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(4-iodophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid is Cc1ccc(NS(=O)(=O)c2ccc(I)cc2)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-[(4-iodophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is XRUFFGYZHVKQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21IN6O5S.C2HF3O2/c1-11-2-7-14(23-30(27,28)13-5-3-12(18)4-6-13)16(26)24(11)10-15(25)21-8-9-29-22-17(19)20;3-2(4,5)1(6)7/h2-7,23H,8-10H2,1H3,(H,21,25)(H4,19,20,22);(H,6,7).

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

N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(4-iodophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 662.38 g/mol, XLogP of 0.52, 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-[(4-iodophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87781778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).