N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H19N3O6S — CID 44922070

About N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 44922070) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 44922070
• Molecular Formula: C20H19N3O6S
• Molecular Weight: 429.45 g/mol
• Exact Mass: 429.10
• IUPAC Name: N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CC(C)S(=O)(=O)c1ccc(-c2nnc(NC(=O)C3COc4ccccc4O3)o2)cc1
• InChI: InChI=1S/C20H19N3O6S/c1-12(2)30(25,26)14-9-7-13(8-10-14)19-22-23-20(29-19)21-18(24)17-11-27-15-5-3-4-6-16(15)28-17/h3-10,12,17H,11H2,1-2H3,(H,21,23,24)
• InChIKey: BWLLGNCTQOGQGG-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 120.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.45
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 44922070) is N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)S(=O)(=O)c1ccc(-c2nnc(NC(=O)C3COc4ccccc4O3)o2)cc1.

What is the InChIKey of N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is BWLLGNCTQOGQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-12(2)30(25,26)14-9-7-13(8-10-14)19-22-23-20(29-19)21-18(24)17-11-27-15-5-3-4-6-16(15)28-17/h3-10,12,17H,11H2,1-2H3,(H,21,23,24).

What are the key properties of N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 429.45 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 44922070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).