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

C25H26ClN7O5S — CID 59903109

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

2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide (PubChem CID 59903109) has the molecular formula C25H26ClN7O5S and a molecular weight of 572.05 g/mol. Its IUPAC name is 2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
• PubChem CID: 59903109
• Molecular Formula: C25H26ClN7O5S
• Molecular Weight: 572.05 g/mol
• Exact Mass: 571.14
• IUPAC Name: 2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
• SMILES: Cc1ccc(NS(=O)(=O)c2ccc(Cc3cccc(Cl)c3C#N)cc2)c(=O)n1CC(=O)NCCON=C(N)N
• InChI: InChI=1S/C25H26ClN7O5S/c1-16-5-10-22(24(35)33(16)15-23(34)30-11-12-38-31-25(28)29)32-39(36,37)19-8-6-17(7-9-19)13-18-3-2-4-21(26)20(18)14-27/h2-10,32H,11-13,15H2,1H3,(H,30,34)(H4,28,29,31)
• InChIKey: MMRATFAILFFXDA-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 194.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.05
LogP ≤ 5	1.39
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 2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?

The IUPAC name of 2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide (CID 59903109) is 2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide.

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

The canonical SMILES for 2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide is Cc1ccc(NS(=O)(=O)c2ccc(Cc3cccc(Cl)c3C#N)cc2)c(=O)n1CC(=O)NCCON=C(N)N.

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

The InChIKey is MMRATFAILFFXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O5S/c1-16-5-10-22(24(35)33(16)15-23(34)30-11-12-38-31-25(28)29)32-39(36,37)19-8-6-17(7-9-19)13-18-3-2-4-21(26)20(18)14-27/h2-10,32H,11-13,15H2,1H3,(H,30,34)(H4,28,29,31).

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

2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide has a molecular weight of 572.05 g/mol, XLogP of 1.39, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide is sourced from PubChem (CID 59903109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).