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)benzenesulfonamide

C27H26ClN5O5S — CID 44556144

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)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)benzenesulfonamide (PubChem CID 44556144) has the molecular formula C27H26ClN5O5S and a molecular weight of 568.06 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)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)benzenesulfonamide
• PubChem CID: 44556144
• Molecular Formula: C27H26ClN5O5S
• Molecular Weight: 568.06 g/mol
• Exact Mass: 567.13
• 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)benzenesulfonamide
• SMILES: CCOCc1cc(Cn2c(=O)[nH]c3c(Cl)nccc32)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C
• InChI: InChI=1S/C27H26ClN5O5S/c1-4-37-15-19-13-18(14-33-22-11-12-29-25(28)24(22)30-27(33)34)9-10-20(19)21-7-5-6-8-23(21)39(35,36)32-26-16(2)17(3)38-31-26/h5-13H,4,14-15H2,1-3H3,(H,30,34)(H,31,32)
• InChIKey: MAVAKIASKHVWEK-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 132.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.06
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
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-oxo-3H-imidazo[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-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 44556144) 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)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)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)benzenesulfonamide is CCOCc1cc(Cn2c(=O)[nH]c3c(Cl)nccc32)ccc1-c1ccccc1S(=O)(=O)Nc1noc(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)benzenesulfonamide?

The InChIKey is MAVAKIASKHVWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O5S/c1-4-37-15-19-13-18(14-33-22-11-12-29-25(28)24(22)30-27(33)34)9-10-20(19)21-7-5-6-8-23(21)39(35,36)32-26-16(2)17(3)38-31-26/h5-13H,4,14-15H2,1-3H3,(H,30,34)(H,31,32).

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)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)benzenesulfonamide has a molecular weight of 568.06 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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)benzenesulfonamide is sourced from PubChem (CID 44556144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).