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

C18H21N7O5S — CID 22949230

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

N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3-isocyanophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide (PubChem CID 22949230) has the molecular formula C18H21N7O5S and a molecular weight of 447.48 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3-isocyanophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3-isocyanophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide
• PubChem CID: 22949230
• Molecular Formula: C18H21N7O5S
• Molecular Weight: 447.48 g/mol
• Exact Mass: 447.13
• IUPAC Name: N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3-isocyanophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide
• SMILES: [C-]#[N+]c1cccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCON=C(N)N)c2=O)c1
• InChI: InChI=1S/C18H21N7O5S/c1-12-6-7-15(24-31(28,29)14-5-3-4-13(10-14)21-2)17(27)25(12)11-16(26)22-8-9-30-23-18(19)20/h3-7,10,24H,8-9,11H2,1H3,(H,22,26)(H4,19,20,23)
• InChIKey: VHWGCOYCEAUYGF-UHFFFAOYSA-N
• XLogP: -0.17
• TPSA: 175.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.48
LogP ≤ 5	-0.17
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': 'Carbo_cation/anion', '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 N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3-isocyanophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide?

The IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3-isocyanophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide (CID 22949230) is N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3-isocyanophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide.

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

The canonical SMILES for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3-isocyanophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide is [C-]#[N+]c1cccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCON=C(N)N)c2=O)c1.

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

The InChIKey is VHWGCOYCEAUYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O5S/c1-12-6-7-15(24-31(28,29)14-5-3-4-13(10-14)21-2)17(27)25(12)11-16(26)22-8-9-30-23-18(19)20/h3-7,10,24H,8-9,11H2,1H3,(H,22,26)(H4,19,20,23).

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

N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3-isocyanophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide has a molecular weight of 447.48 g/mol, XLogP of -0.17, 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-[(3-isocyanophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide is sourced from PubChem (CID 22949230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).