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

C29H30ClN5O6S — CID 89127463

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

2-[4-[(4-chloro-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide (PubChem CID 89127463) has the molecular formula C29H30ClN5O6S and a molecular weight of 612.11 g/mol. Its IUPAC name is 2-[4-[(4-chloro-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[(4-chloro-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
• PubChem CID: 89127463
• Molecular Formula: C29H30ClN5O6S
• Molecular Weight: 612.11 g/mol
• Exact Mass: 611.16
• IUPAC Name: 2-[4-[(4-chloro-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
• SMILES: CCOCc1cc(Cn2c(=O)[nH]c3c(Cl)nccc32)ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C
• InChI: InChI=1S/C29H30ClN5O6S/c1-5-40-16-21-14-20(15-34-24-12-13-31-27(30)26(24)32-29(34)36)10-11-22(21)23-8-6-7-9-25(23)42(37,38)35(17-39-4)28-18(2)19(3)41-33-28/h6-14H,5,15-17H2,1-4H3,(H,32,36)
• InChIKey: OAADXMWSCGZSAW-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 132.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.11
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(4-chloro-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide (CID 89127463) is 2-[4-[(4-chloro-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide.

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

The canonical SMILES for 2-[4-[(4-chloro-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide is CCOCc1cc(Cn2c(=O)[nH]c3c(Cl)nccc32)ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C.

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

The InChIKey is OAADXMWSCGZSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O6S/c1-5-40-16-21-14-20(15-34-24-12-13-31-27(30)26(24)32-29(34)36)10-11-22(21)23-8-6-7-9-25(23)42(37,38)35(17-39-4)28-18(2)19(3)41-33-28/h6-14H,5,15-17H2,1-4H3,(H,32,36).

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

2-[4-[(4-chloro-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide has a molecular weight of 612.11 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-chloro-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide is sourced from PubChem (CID 89127463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).