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

C23H31F3N6O7S — CID 22178678

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

2-[3-[(4-tert-butylphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 22178678) has the molecular formula C23H31F3N6O7S and a molecular weight of 592.60 g/mol. Its IUPAC name is 2-[3-[(4-tert-butylphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[3-[(4-tert-butylphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 22178678
• Molecular Formula: C23H31F3N6O7S
• Molecular Weight: 592.60 g/mol
• Exact Mass: 592.19
• IUPAC Name: 2-[3-[(4-tert-butylphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(=O)n1CC(=O)NCCON=C(N)N.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H30N6O5S.C2HF3O2/c1-14-5-10-17(19(29)27(14)13-18(28)24-11-12-32-25-20(22)23)26-33(30,31)16-8-6-15(7-9-16)21(2,3)4;3-2(4,5)1(6)7/h5-10,26H,11-13H2,1-4H3,(H,24,28)(H4,22,23,25);(H,6,7)
• InChIKey: DIXOOLHUVVNBQB-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 208.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.60
LogP ≤ 5	1.21
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-[(4-tert-butylphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[3-[(4-tert-butylphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid (CID 22178678) is 2-[3-[(4-tert-butylphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[3-[(4-tert-butylphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid is Cc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(=O)n1CC(=O)NCCON=C(N)N.O=C(O)C(F)(F)F.

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

The InChIKey is DIXOOLHUVVNBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O5S.C2HF3O2/c1-14-5-10-17(19(29)27(14)13-18(28)24-11-12-32-25-20(22)23)26-33(30,31)16-8-6-15(7-9-16)21(2,3)4;3-2(4,5)1(6)7/h5-10,26H,11-13H2,1-4H3,(H,24,28)(H4,22,23,25);(H,6,7).

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

2-[3-[(4-tert-butylphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 592.60 g/mol, XLogP of 1.21, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-tert-butylphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22178678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).