6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]pyridine-3-carboxamide

C25H24N6O5S — CID 129224311

About 6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]pyridine-3-carboxamide

6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]pyridine-3-carboxamide (PubChem CID 129224311) has the molecular formula C25H24N6O5S and a molecular weight of 520.57 g/mol. Its IUPAC name is 6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]pyridine-3-carboxamide
• PubChem CID: 129224311
• Molecular Formula: C25H24N6O5S
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.15
• IUPAC Name: 6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]pyridine-3-carboxamide
• SMILES: Cc1cccc(Cn2cnc(NC(=O)c3ccc(CN(C)S(=O)(=O)c4ccccc4[N+](=O)[O-])nc3)c2)c1
• InChI: InChI=1S/C25H24N6O5S/c1-18-6-5-7-19(12-18)14-30-16-24(27-17-30)28-25(32)20-10-11-21(26-13-20)15-29(2)37(35,36)23-9-4-3-8-22(23)31(33)34/h3-13,16-17H,14-15H2,1-2H3,(H,28,32)
• InChIKey: ZHCJZHITTKBXHY-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 140.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]pyridine-3-carboxamide?

The IUPAC name of 6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]pyridine-3-carboxamide (CID 129224311) is 6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]pyridine-3-carboxamide?

The canonical SMILES for 6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]pyridine-3-carboxamide is Cc1cccc(Cn2cnc(NC(=O)c3ccc(CN(C)S(=O)(=O)c4ccccc4[N+](=O)[O-])nc3)c2)c1.

What is the InChIKey of 6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]pyridine-3-carboxamide?

The InChIKey is ZHCJZHITTKBXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O5S/c1-18-6-5-7-19(12-18)14-30-16-24(27-17-30)28-25(32)20-10-11-21(26-13-20)15-29(2)37(35,36)23-9-4-3-8-22(23)31(33)34/h3-13,16-17H,14-15H2,1-2H3,(H,28,32).

What are the key properties of 6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]pyridine-3-carboxamide?

6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]pyridine-3-carboxamide has a molecular weight of 520.57 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 129224311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).