4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine

C25H28N2O7S — CID 16649875

About 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine

4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine (PubChem CID 16649875) has the molecular formula C25H28N2O7S and a molecular weight of 500.57 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine.

Molecular Properties

• Compound Name: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine
• PubChem CID: 16649875
• Molecular Formula: C25H28N2O7S
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.16
• IUPAC Name: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine
• SMILES: CCOc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(N3CC(C)OC(C)C3)o2)cc1
• InChI: InChI=1S/C25H28N2O7S/c1-4-30-19-7-5-18(6-8-19)23-26-24(25(34-23)27-14-16(2)33-17(3)15-27)35(28,29)20-9-10-21-22(13-20)32-12-11-31-21/h5-10,13,16-17H,4,11-12,14-15H2,1-3H3
• InChIKey: KBVPSOYJTBOGPN-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 100.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine?

The IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine (CID 16649875) is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine.

What is the SMILES notation for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine?

The canonical SMILES for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine is CCOc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(N3CC(C)OC(C)C3)o2)cc1.

What is the InChIKey of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine?

The InChIKey is KBVPSOYJTBOGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7S/c1-4-30-19-7-5-18(6-8-19)23-26-24(25(34-23)27-14-16(2)33-17(3)15-27)35(28,29)20-9-10-21-22(13-20)32-12-11-31-21/h5-10,13,16-17H,4,11-12,14-15H2,1-3H3.

What are the key properties of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine?

4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine has a molecular weight of 500.57 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine is sourced from PubChem (CID 16649875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).