2-[4-[(4-chloro-2-propylimidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

C30H32ClN5O4S — CID 89127458

About 2-[4-[(4-chloro-2-propylimidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

2-[4-[(4-chloro-2-propylimidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 89127458) has the molecular formula C30H32ClN5O4S and a molecular weight of 594.14 g/mol. Its IUPAC name is 2-[4-[(4-chloro-2-propylimidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[(4-chloro-2-propylimidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• PubChem CID: 89127458
• Molecular Formula: C30H32ClN5O4S
• Molecular Weight: 594.14 g/mol
• Exact Mass: 593.19
• IUPAC Name: 2-[4-[(4-chloro-2-propylimidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• SMILES: CCCc1nc2c(Cl)nccc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
• InChI: InChI=1S/C30H32ClN5O4S/c1-5-9-27-33-28-25(14-15-32-29(28)31)36(27)17-21-12-13-23(22(16-21)18-39-6-2)24-10-7-8-11-26(24)41(37,38)35-30-19(3)20(4)40-34-30/h7-8,10-16H,5-6,9,17-18H2,1-4H3,(H,34,35)
• InChIKey: QJVRMBHJQGHYNP-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 112.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.14
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-2-propylimidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The IUPAC name of 2-[4-[(4-chloro-2-propylimidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 89127458) is 2-[4-[(4-chloro-2-propylimidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

What is the SMILES notation for 2-[4-[(4-chloro-2-propylimidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The canonical SMILES for 2-[4-[(4-chloro-2-propylimidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is CCCc1nc2c(Cl)nccc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1.

What is the InChIKey of 2-[4-[(4-chloro-2-propylimidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The InChIKey is QJVRMBHJQGHYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O4S/c1-5-9-27-33-28-25(14-15-32-29(28)31)36(27)17-21-12-13-23(22(16-21)18-39-6-2)24-10-7-8-11-26(24)41(37,38)35-30-19(3)20(4)40-34-30/h7-8,10-16H,5-6,9,17-18H2,1-4H3,(H,34,35).

What are the key properties of 2-[4-[(4-chloro-2-propylimidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

2-[4-[(4-chloro-2-propylimidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 594.14 g/mol, XLogP of 6.69, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-chloro-2-propylimidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 89127458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).