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

C21H27F3N6O9S — CID 87901645

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

N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 87901645) has the molecular formula C21H27F3N6O9S and a molecular weight of 596.54 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87901645
• Molecular Formula: C21H27F3N6O9S
• Molecular Weight: 596.54 g/mol
• Exact Mass: 596.15
• IUPAC Name: N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCON=C(N)N)c2=O)cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26N6O7S.C2HF3O2/c1-12-4-6-14(18(27)25(12)11-17(26)22-8-9-32-23-19(20)21)24-33(28,29)13-5-7-15(30-2)16(10-13)31-3;3-2(4,5)1(6)7/h4-7,10,24H,8-9,11H2,1-3H3,(H,22,26)(H4,20,21,23);(H,6,7)
• InChIKey: GLILMTXOLPNOGX-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 226.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.54
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[(3,4-dimethoxyphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid (CID 87901645) is N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid is COc1ccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCON=C(N)N)c2=O)cc1OC.O=C(O)C(F)(F)F.

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

The InChIKey is GLILMTXOLPNOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O7S.C2HF3O2/c1-12-4-6-14(18(27)25(12)11-17(26)22-8-9-32-23-19(20)21)24-33(28,29)13-5-7-15(30-2)16(10-13)31-3;3-2(4,5)1(6)7/h4-7,10,24H,8-9,11H2,1-3H3,(H,22,26)(H4,20,21,23);(H,6,7).

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

N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 596.54 g/mol, XLogP of -0.07, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87901645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).