N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(3-methylquinolin-8-yl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide

C21H25N7O5S — CID 22949241

About N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(3-methylquinolin-8-yl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide

N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(3-methylquinolin-8-yl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide (PubChem CID 22949241) has the molecular formula C21H25N7O5S and a molecular weight of 487.54 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(3-methylquinolin-8-yl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(3-methylquinolin-8-yl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide
• PubChem CID: 22949241
• Molecular Formula: C21H25N7O5S
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.16
• IUPAC Name: N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(3-methylquinolin-8-yl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide
• SMILES: Cc1cnc2c(S(=O)(=O)Nc3ccc(C)n(CC(=O)NCCON=C(N)N)c3=O)cccc2c1
• InChI: InChI=1S/C21H25N7O5S/c1-13-10-15-4-3-5-17(19(15)25-11-13)34(31,32)27-16-7-6-14(2)28(20(16)30)12-18(29)24-8-9-33-26-21(22)23/h3-7,10-11,27H,8-9,12H2,1-2H3,(H,24,29)(H4,22,23,26)
• InChIKey: KGAIQNRABIYOKU-UHFFFAOYSA-N
• XLogP: 0.14
• TPSA: 183.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	4
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 N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(3-methylquinolin-8-yl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide?

The IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(3-methylquinolin-8-yl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide (CID 22949241) is N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(3-methylquinolin-8-yl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide.

What is the SMILES notation for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(3-methylquinolin-8-yl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide?

The canonical SMILES for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(3-methylquinolin-8-yl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide is Cc1cnc2c(S(=O)(=O)Nc3ccc(C)n(CC(=O)NCCON=C(N)N)c3=O)cccc2c1.

What is the InChIKey of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(3-methylquinolin-8-yl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide?

The InChIKey is KGAIQNRABIYOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O5S/c1-13-10-15-4-3-5-17(19(15)25-11-13)34(31,32)27-16-7-6-14(2)28(20(16)30)12-18(29)24-8-9-33-26-21(22)23/h3-7,10-11,27H,8-9,12H2,1-2H3,(H,24,29)(H4,22,23,26).

What are the key properties of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(3-methylquinolin-8-yl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide?

N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(3-methylquinolin-8-yl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide has a molecular weight of 487.54 g/mol, XLogP of 0.14, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(3-methylquinolin-8-yl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide is sourced from PubChem (CID 22949241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).