1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol

C17H21N3O6S — CID 129004359

About 1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol

1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (PubChem CID 129004359) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
• PubChem CID: 129004359
• Molecular Formula: C17H21N3O6S
• Molecular Weight: 395.44 g/mol
• Exact Mass: 395.12
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
• SMILES: CC(C)c1noc(C2(O)CCN(S(=O)(=O)c3cccc4c3OCCO4)C2)n1
• InChI: InChI=1S/C17H21N3O6S/c1-11(2)15-18-16(26-19-15)17(21)6-7-20(10-17)27(22,23)13-5-3-4-12-14(13)25-9-8-24-12/h3-5,11,21H,6-10H2,1-2H3
• InChIKey: ZMGCYHQLVPLHKP-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 114.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.44
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CID 129004359) is 1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol is CC(C)c1noc(C2(O)CCN(S(=O)(=O)c3cccc4c3OCCO4)C2)n1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?

The InChIKey is ZMGCYHQLVPLHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-11(2)15-18-16(26-19-15)17(21)6-7-20(10-17)27(22,23)13-5-3-4-12-14(13)25-9-8-24-12/h3-5,11,21H,6-10H2,1-2H3.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?

1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol has a molecular weight of 395.44 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol is sourced from PubChem (CID 129004359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).