[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[(3R)-3-ethyl-3-methylpiperidin-1-yl]methanone

C22H32N2O5S — CID 95782260

About [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[(3R)-3-ethyl-3-methylpiperidin-1-yl]methanone

[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[(3R)-3-ethyl-3-methylpiperidin-1-yl]methanone (PubChem CID 95782260) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[(3R)-3-ethyl-3-methylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[(3R)-3-ethyl-3-methylpiperidin-1-yl]methanone
• PubChem CID: 95782260
• Molecular Formula: C22H32N2O5S
• Molecular Weight: 436.57 g/mol
• Exact Mass: 436.20
• IUPAC Name: [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[(3R)-3-ethyl-3-methylpiperidin-1-yl]methanone
• SMILES: CC[C@]1(C)CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1
• InChI: InChI=1S/C22H32N2O5S/c1-3-22(2)9-4-10-23(16-22)21(25)17-7-11-24(12-8-17)30(26,27)18-5-6-19-20(15-18)29-14-13-28-19/h5-6,15,17H,3-4,7-14,16H2,1-2H3/t22-/m1/s1
• InChIKey: FPVWKMPKADTQRU-JOCHJYFZSA-N
• XLogP: 2.90
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.57
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[(3R)-3-ethyl-3-methylpiperidin-1-yl]methanone?

The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[(3R)-3-ethyl-3-methylpiperidin-1-yl]methanone (CID 95782260) is [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[(3R)-3-ethyl-3-methylpiperidin-1-yl]methanone.

What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[(3R)-3-ethyl-3-methylpiperidin-1-yl]methanone?

The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[(3R)-3-ethyl-3-methylpiperidin-1-yl]methanone is CC[C@]1(C)CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1.

What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[(3R)-3-ethyl-3-methylpiperidin-1-yl]methanone?

The InChIKey is FPVWKMPKADTQRU-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-3-22(2)9-4-10-23(16-22)21(25)17-7-11-24(12-8-17)30(26,27)18-5-6-19-20(15-18)29-14-13-28-19/h5-6,15,17H,3-4,7-14,16H2,1-2H3/t22-/m1/s1.

What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[(3R)-3-ethyl-3-methylpiperidin-1-yl]methanone?

[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[(3R)-3-ethyl-3-methylpiperidin-1-yl]methanone has a molecular weight of 436.57 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[(3R)-3-ethyl-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 95782260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).