N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1-pyridinyl]acetamide

C17H17F5N6O5S — CID 12044282

About N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1-pyridinyl]acetamide

N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1-pyridinyl]acetamide (PubChem CID 12044282) has the molecular formula C17H17F5N6O5S and a molecular weight of 512.42 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1-pyridinyl]acetamide
• PubChem CID: 12044282
• Molecular Formula: C17H17F5N6O5S
• Molecular Weight: 512.42 g/mol
• Exact Mass: 512.09
• IUPAC Name: N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1-pyridinyl]acetamide
• SMILES: Cc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(=O)n1CC(=O)NCCON=C(N)N
• InChI: InChI=1S/C17H17F5N6O5S/c1-7-2-3-8(16(30)28(7)6-9(29)25-4-5-33-26-17(23)24)27-34(31,32)15-13(21)11(19)10(18)12(20)14(15)22/h2-3,27H,4-6H2,1H3,(H,25,29)(H4,23,24,26)
• InChIKey: RKIVGKPEGZDOKS-UHFFFAOYSA-N
• XLogP: -0.03
• TPSA: 170.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.42
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1-pyridinyl]acetamide?

The IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1-pyridinyl]acetamide (CID 12044282) is N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1-pyridinyl]acetamide.

What is the SMILES notation for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1-pyridinyl]acetamide?

The canonical SMILES for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1-pyridinyl]acetamide is Cc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(=O)n1CC(=O)NCCON=C(N)N.

What is the InChIKey of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1-pyridinyl]acetamide?

The InChIKey is RKIVGKPEGZDOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5N6O5S/c1-7-2-3-8(16(30)28(7)6-9(29)25-4-5-33-26-17(23)24)27-34(31,32)15-13(21)11(19)10(18)12(20)14(15)22/h2-3,27H,4-6H2,1H3,(H,25,29)(H4,23,24,26).

What are the key properties of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1-pyridinyl]acetamide?

N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1-pyridinyl]acetamide has a molecular weight of 512.42 g/mol, XLogP of -0.03, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1-pyridinyl]acetamide is sourced from PubChem (CID 12044282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).