4-[4-[3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C25H29N3O8S — CID 20620590

About 4-[4-[3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 20620590) has the molecular formula C25H29N3O8S and a molecular weight of 531.59 g/mol. Its IUPAC name is 4-[4-[3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
• PubChem CID: 20620590
• Molecular Formula: C25H29N3O8S
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.17
• IUPAC Name: 4-[4-[3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
• SMILES: CCOc1ccccc1-c1nnc(CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)o1
• InChI: InChI=1S/C25H29N3O8S/c1-2-34-21-7-4-3-6-20(21)23-27-26-22(36-23)8-5-15-35-18-9-11-19(12-10-18)37(31,32)25(24(29)28-30)13-16-33-17-14-25/h3-4,6-7,9-12,30H,2,5,8,13-17H2,1H3,(H,28,29)
• InChIKey: SKYKJMAGUHLZCS-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 150.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?

The IUPAC name of 4-[4-[3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 20620590) is 4-[4-[3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

What is the SMILES notation for 4-[4-[3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?

The canonical SMILES for 4-[4-[3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is CCOc1ccccc1-c1nnc(CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)o1.

What is the InChIKey of 4-[4-[3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?

The InChIKey is SKYKJMAGUHLZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O8S/c1-2-34-21-7-4-3-6-20(21)23-27-26-22(36-23)8-5-15-35-18-9-11-19(12-10-18)37(31,32)25(24(29)28-30)13-16-33-17-14-25/h3-4,6-7,9-12,30H,2,5,8,13-17H2,1H3,(H,28,29).

What are the key properties of 4-[4-[3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?

4-[4-[3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 531.59 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 20620590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).