N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide

C25H31FN2O7S — CID 22574824

About N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide (PubChem CID 22574824) has the molecular formula C25H31FN2O7S and a molecular weight of 522.60 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide
• PubChem CID: 22574824
• Molecular Formula: C25H31FN2O7S
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.18
• IUPAC Name: N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide
• SMILES: COCCOCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(CO)cc1COCCF
• InChI: InChI=1S/C25H31FN2O7S/c1-18-19(2)35-27-25(18)28(17-34-13-12-32-3)36(30,31)24-7-5-4-6-23(24)22-9-8-20(15-29)14-21(22)16-33-11-10-26/h4-9,14,29H,10-13,15-17H2,1-3H3
• InChIKey: CMZOHSLCJLJGEP-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 111.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide?

The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide (CID 22574824) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide.

What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide?

The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide is COCCOCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(CO)cc1COCCF.

What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide?

The InChIKey is CMZOHSLCJLJGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O7S/c1-18-19(2)35-27-25(18)28(17-34-13-12-32-3)36(30,31)24-7-5-4-6-23(24)22-9-8-20(15-29)14-21(22)16-33-11-10-26/h4-9,14,29H,10-13,15-17H2,1-3H3.

What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide?

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide has a molecular weight of 522.60 g/mol, XLogP of 3.75, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide is sourced from PubChem (CID 22574824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).