N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-ethylbenzenesulfonamide

C28H40N4O3S — CID 71116785

About N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-ethylbenzenesulfonamide

N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-ethylbenzenesulfonamide (PubChem CID 71116785) has the molecular formula C28H40N4O3S and a molecular weight of 512.72 g/mol. Its IUPAC name is N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-ethylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-ethylbenzenesulfonamide
• PubChem CID: 71116785
• Molecular Formula: C28H40N4O3S
• Molecular Weight: 512.72 g/mol
• Exact Mass: 512.28
• IUPAC Name: N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-ethylbenzenesulfonamide
• SMILES: CCc1ccc(S(=O)(=O)NC2CC(c3ccc4c(n3)n(C)c(=O)n4CC(C)(C)C)CCC2(C)C)cc1
• InChI: InChI=1S/C28H40N4O3S/c1-8-19-9-11-21(12-10-19)36(34,35)30-24-17-20(15-16-28(24,5)6)22-13-14-23-25(29-22)31(7)26(33)32(23)18-27(2,3)4/h9-14,20,24,30H,8,15-18H2,1-7H3
• InChIKey: OELLRBVLJBEXFA-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 85.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.72
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-ethylbenzenesulfonamide?

The IUPAC name of N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-ethylbenzenesulfonamide (CID 71116785) is N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-ethylbenzenesulfonamide.

What is the SMILES notation for N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-ethylbenzenesulfonamide?

The canonical SMILES for N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-ethylbenzenesulfonamide is CCc1ccc(S(=O)(=O)NC2CC(c3ccc4c(n3)n(C)c(=O)n4CC(C)(C)C)CCC2(C)C)cc1.

What is the InChIKey of N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-ethylbenzenesulfonamide?

The InChIKey is OELLRBVLJBEXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3S/c1-8-19-9-11-21(12-10-19)36(34,35)30-24-17-20(15-16-28(24,5)6)22-13-14-23-25(29-22)31(7)26(33)32(23)18-27(2,3)4/h9-14,20,24,30H,8,15-18H2,1-7H3.

What are the key properties of N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-ethylbenzenesulfonamide?

N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-ethylbenzenesulfonamide has a molecular weight of 512.72 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-ethylbenzenesulfonamide is sourced from PubChem (CID 71116785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).