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

C17H21IN6O5S — CID 15458228

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

N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(4-iodophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide (PubChem CID 15458228) has the molecular formula C17H21IN6O5S and a molecular weight of 548.36 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(4-iodophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(4-iodophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide
• PubChem CID: 15458228
• Molecular Formula: C17H21IN6O5S
• Molecular Weight: 548.36 g/mol
• Exact Mass: 548.03
• IUPAC Name: N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(4-iodophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide
• SMILES: Cc1ccc(NS(=O)(=O)c2ccc(I)cc2)c(=O)n1CC(=O)NCCON=C(N)N
• InChI: InChI=1S/C17H21IN6O5S/c1-11-2-7-14(23-30(27,28)13-5-3-12(18)4-6-13)16(26)24(11)10-15(25)21-8-9-29-22-17(19)20/h2-7,23H,8-10H2,1H3,(H,21,25)(H4,19,20,22)
• InChIKey: ZIGVDJLTSIGQDG-UHFFFAOYSA-N
• XLogP: -0.12
• TPSA: 170.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.36
LogP ≤ 5	-0.12
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(4-iodophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide?

The IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(4-iodophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide (CID 15458228) is N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(4-iodophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide.

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

The canonical SMILES for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(4-iodophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide is Cc1ccc(NS(=O)(=O)c2ccc(I)cc2)c(=O)n1CC(=O)NCCON=C(N)N.

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

The InChIKey is ZIGVDJLTSIGQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21IN6O5S/c1-11-2-7-14(23-30(27,28)13-5-3-12(18)4-6-13)16(26)24(11)10-15(25)21-8-9-29-22-17(19)20/h2-7,23H,8-10H2,1H3,(H,21,25)(H4,19,20,22).

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

N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(4-iodophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide has a molecular weight of 548.36 g/mol, XLogP of -0.12, 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-[3-[(4-iodophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide is sourced from PubChem (CID 15458228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).