3-[(2-chloro-4-nitrophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide

C24H20ClN5O5S — CID 22388336

About 3-[(2-chloro-4-nitrophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide

3-[(2-chloro-4-nitrophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide (PubChem CID 22388336) has the molecular formula C24H20ClN5O5S and a molecular weight of 525.97 g/mol. Its IUPAC name is 3-[(2-chloro-4-nitrophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(2-chloro-4-nitrophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide
• PubChem CID: 22388336
• Molecular Formula: C24H20ClN5O5S
• Molecular Weight: 525.97 g/mol
• Exact Mass: 525.09
• IUPAC Name: 3-[(2-chloro-4-nitrophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide
• SMILES: C=Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)c3nc(C)n(Cc4ccc([N+](=O)[O-])cc4Cl)c3n2)cc1
• InChI: InChI=1S/C24H20ClN5O5S/c1-4-16-5-9-19(10-6-16)36(34,35)28-24(31)21-11-14(2)22-23(27-21)29(15(3)26-22)13-17-7-8-18(30(32)33)12-20(17)25/h4-12H,1,13H2,2-3H3,(H,28,31)
• InChIKey: OJRHIFSWTQMDNO-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 137.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.97
LogP ≤ 5	4.42
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 3-[(2-chloro-4-nitrophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide?

The IUPAC name of 3-[(2-chloro-4-nitrophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide (CID 22388336) is 3-[(2-chloro-4-nitrophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide.

What is the SMILES notation for 3-[(2-chloro-4-nitrophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide?

The canonical SMILES for 3-[(2-chloro-4-nitrophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide is C=Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)c3nc(C)n(Cc4ccc([N+](=O)[O-])cc4Cl)c3n2)cc1.

What is the InChIKey of 3-[(2-chloro-4-nitrophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide?

The InChIKey is OJRHIFSWTQMDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O5S/c1-4-16-5-9-19(10-6-16)36(34,35)28-24(31)21-11-14(2)22-23(27-21)29(15(3)26-22)13-17-7-8-18(30(32)33)12-20(17)25/h4-12H,1,13H2,2-3H3,(H,28,31).

What are the key properties of 3-[(2-chloro-4-nitrophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide?

3-[(2-chloro-4-nitrophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide has a molecular weight of 525.97 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-4-nitrophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide is sourced from PubChem (CID 22388336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).