3-(diaminomethylideneamino)oxy-2-[6-methyl-3-(naphthalen-2-ylmethylsulfonylamino)-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid

C24H27F3N6O7S — CID 22178603

About 3-(diaminomethylideneamino)oxy-2-[6-methyl-3-(naphthalen-2-ylmethylsulfonylamino)-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid

3-(diaminomethylideneamino)oxy-2-[6-methyl-3-(naphthalen-2-ylmethylsulfonylamino)-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 22178603) has the molecular formula C24H27F3N6O7S and a molecular weight of 600.58 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)oxy-2-[6-methyl-3-(naphthalen-2-ylmethylsulfonylamino)-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(diaminomethylideneamino)oxy-2-[6-methyl-3-(naphthalen-2-ylmethylsulfonylamino)-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 22178603
• Molecular Formula: C24H27F3N6O7S
• Molecular Weight: 600.58 g/mol
• Exact Mass: 600.16
• IUPAC Name: 3-(diaminomethylideneamino)oxy-2-[6-methyl-3-(naphthalen-2-ylmethylsulfonylamino)-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(NS(=O)(=O)Cc2ccc3ccccc3c2)c(=O)n1C(C(N)=O)C(C)ON=C(N)N.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H26N6O5S.C2HF3O2/c1-13-7-10-18(21(30)28(13)19(20(23)29)14(2)33-26-22(24)25)27-34(31,32)12-15-8-9-16-5-3-4-6-17(16)11-15;3-2(4,5)1(6)7/h3-11,14,19,27H,12H2,1-2H3,(H2,23,29)(H4,24,25,26);(H,6,7)
• InChIKey: GLFSGJWYZMENRX-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 222.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.58
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 3-(diaminomethylideneamino)oxy-2-[6-methyl-3-(naphthalen-2-ylmethylsulfonylamino)-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(diaminomethylideneamino)oxy-2-[6-methyl-3-(naphthalen-2-ylmethylsulfonylamino)-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid (CID 22178603) is 3-(diaminomethylideneamino)oxy-2-[6-methyl-3-(naphthalen-2-ylmethylsulfonylamino)-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(diaminomethylideneamino)oxy-2-[6-methyl-3-(naphthalen-2-ylmethylsulfonylamino)-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(diaminomethylideneamino)oxy-2-[6-methyl-3-(naphthalen-2-ylmethylsulfonylamino)-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid is Cc1ccc(NS(=O)(=O)Cc2ccc3ccccc3c2)c(=O)n1C(C(N)=O)C(C)ON=C(N)N.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(diaminomethylideneamino)oxy-2-[6-methyl-3-(naphthalen-2-ylmethylsulfonylamino)-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid?

The InChIKey is GLFSGJWYZMENRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O5S.C2HF3O2/c1-13-7-10-18(21(30)28(13)19(20(23)29)14(2)33-26-22(24)25)27-34(31,32)12-15-8-9-16-5-3-4-6-17(16)11-15;3-2(4,5)1(6)7/h3-11,14,19,27H,12H2,1-2H3,(H2,23,29)(H4,24,25,26);(H,6,7).

What are the key properties of 3-(diaminomethylideneamino)oxy-2-[6-methyl-3-(naphthalen-2-ylmethylsulfonylamino)-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid?

3-(diaminomethylideneamino)oxy-2-[6-methyl-3-(naphthalen-2-ylmethylsulfonylamino)-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 600.58 g/mol, XLogP of 1.51, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(diaminomethylideneamino)oxy-2-[6-methyl-3-(naphthalen-2-ylmethylsulfonylamino)-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22178603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).