2-[4-[[2-butyl-5-(hexylsulfonylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid

C30H36N4O4S — CID 67910085

About 2-[4-[[2-butyl-5-(hexylsulfonylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid

2-[4-[[2-butyl-5-(hexylsulfonylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid (PubChem CID 67910085) has the molecular formula C30H36N4O4S and a molecular weight of 548.71 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-(hexylsulfonylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-butyl-5-(hexylsulfonylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
• PubChem CID: 67910085
• Molecular Formula: C30H36N4O4S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.25
• IUPAC Name: 2-[4-[[2-butyl-5-(hexylsulfonylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
• SMILES: CCCCCCS(=O)(=O)Nc1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2n1
• InChI: InChI=1S/C30H36N4O4S/c1-3-5-7-10-20-39(37,38)33-27-19-18-26-29(32-27)34(28(31-26)13-6-4-2)21-22-14-16-23(17-15-22)24-11-8-9-12-25(24)30(35)36/h8-9,11-12,14-19H,3-7,10,13,20-21H2,1-2H3,(H,32,33)(H,35,36)
• InChIKey: AKNDGWULBNDYFF-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 114.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-5-(hexylsulfonylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[2-butyl-5-(hexylsulfonylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid (CID 67910085) is 2-[4-[[2-butyl-5-(hexylsulfonylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[2-butyl-5-(hexylsulfonylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[2-butyl-5-(hexylsulfonylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid is CCCCCCS(=O)(=O)Nc1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2n1.

What is the InChIKey of 2-[4-[[2-butyl-5-(hexylsulfonylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid?

The InChIKey is AKNDGWULBNDYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S/c1-3-5-7-10-20-39(37,38)33-27-19-18-26-29(32-27)34(28(31-26)13-6-4-2)21-22-14-16-23(17-15-22)24-11-8-9-12-25(24)30(35)36/h8-9,11-12,14-19H,3-7,10,13,20-21H2,1-2H3,(H,32,33)(H,35,36).

What are the key properties of 2-[4-[[2-butyl-5-(hexylsulfonylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid?

2-[4-[[2-butyl-5-(hexylsulfonylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 548.71 g/mol, XLogP of 6.51, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-butyl-5-(hexylsulfonylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 67910085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).