2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid

C19H23F3N6O7S — CID 86760720

About 2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid

2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 86760720) has the molecular formula C19H23F3N6O7S and a molecular weight of 536.49 g/mol. Its IUPAC name is 2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 86760720
• Molecular Formula: C19H23F3N6O7S
• Molecular Weight: 536.49 g/mol
• Exact Mass: 536.13
• IUPAC Name: 2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: NC(N)=NOCCNC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2)c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H22N6O5S.C2HF3O2/c18-17(19)21-28-10-8-20-15(24)11-23-9-4-7-14(16(23)25)22-29(26,27)12-13-5-2-1-3-6-13;3-2(4,5)1(6)7/h1-7,9,22H,8,10-12H2,(H,20,24)(H4,18,19,21);(H,6,7)
• InChIKey: OOGUDXVIZNMXRR-UHFFFAOYSA-N
• XLogP: -0.26
• TPSA: 208.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.49
LogP ≤ 5	-0.26
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 2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid (CID 86760720) is 2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid is NC(N)=NOCCNC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2)c1=O.O=C(O)C(F)(F)F.

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

The InChIKey is OOGUDXVIZNMXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O5S.C2HF3O2/c18-17(19)21-28-10-8-20-15(24)11-23-9-4-7-14(16(23)25)22-29(26,27)12-13-5-2-1-3-6-13;3-2(4,5)1(6)7/h1-7,9,22H,8,10-12H2,(H,20,24)(H4,18,19,21);(H,6,7).

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

2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 536.49 g/mol, XLogP of -0.26, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86760720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).