3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide

C29H25ClN4O4S — CID 22388186

About 3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide

3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide (PubChem CID 22388186) has the molecular formula C29H25ClN4O4S and a molecular weight of 561.06 g/mol. Its IUPAC name is 3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
• PubChem CID: 22388186
• Molecular Formula: C29H25ClN4O4S
• Molecular Weight: 561.06 g/mol
• Exact Mass: 560.13
• IUPAC Name: 3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)NC(=O)c2ccc3nc(C)n(Cc4ccc(OCc5ccccc5)cc4Cl)c3n2)cc1
• InChI: InChI=1S/C29H25ClN4O4S/c1-19-8-12-24(13-9-19)39(36,37)33-29(35)27-15-14-26-28(32-27)34(20(2)31-26)17-22-10-11-23(16-25(22)30)38-18-21-6-4-3-5-7-21/h3-16H,17-18H2,1-2H3,(H,33,35)
• InChIKey: RIMBHHWWVHDRCC-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.06
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide?

The IUPAC name of 3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide (CID 22388186) is 3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide.

What is the SMILES notation for 3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide?

The canonical SMILES for 3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)c2ccc3nc(C)n(Cc4ccc(OCc5ccccc5)cc4Cl)c3n2)cc1.

What is the InChIKey of 3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide?

The InChIKey is RIMBHHWWVHDRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O4S/c1-19-8-12-24(13-9-19)39(36,37)33-29(35)27-15-14-26-28(32-27)34(20(2)31-26)17-22-10-11-23(16-25(22)30)38-18-21-6-4-3-5-7-21/h3-16H,17-18H2,1-2H3,(H,33,35).

What are the key properties of 3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide?

3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide has a molecular weight of 561.06 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide is sourced from PubChem (CID 22388186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).