2-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-N-(oxan-2-yloxy)benzamide

C24H28N2O8S — CID 20613339

About 2-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-N-(oxan-2-yloxy)benzamide

2-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-N-(oxan-2-yloxy)benzamide (PubChem CID 20613339) has the molecular formula C24H28N2O8S and a molecular weight of 504.56 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-N-(oxan-2-yloxy)benzamide.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-N-(oxan-2-yloxy)benzamide
• PubChem CID: 20613339
• Molecular Formula: C24H28N2O8S
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.16
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-N-(oxan-2-yloxy)benzamide
• SMILES: O=C(NOC1CCCCO1)c1ccccc1S(=O)(=O)N1CCC(Oc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C24H28N2O8S/c27-24(25-34-23-7-3-4-14-30-23)19-5-1-2-6-22(19)35(28,29)26-12-10-17(11-13-26)33-18-8-9-20-21(15-18)32-16-31-20/h1-2,5-6,8-9,15,17,23H,3-4,7,10-14,16H2,(H,25,27)
• InChIKey: MISITTJUOWKANO-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-N-(oxan-2-yloxy)benzamide?

The IUPAC name of 2-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-N-(oxan-2-yloxy)benzamide (CID 20613339) is 2-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-N-(oxan-2-yloxy)benzamide.

What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-N-(oxan-2-yloxy)benzamide?

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-N-(oxan-2-yloxy)benzamide is O=C(NOC1CCCCO1)c1ccccc1S(=O)(=O)N1CCC(Oc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-N-(oxan-2-yloxy)benzamide?

The InChIKey is MISITTJUOWKANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O8S/c27-24(25-34-23-7-3-4-14-30-23)19-5-1-2-6-22(19)35(28,29)26-12-10-17(11-13-26)33-18-8-9-20-21(15-18)32-16-31-20/h1-2,5-6,8-9,15,17,23H,3-4,7,10-14,16H2,(H,25,27).

What are the key properties of 2-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-N-(oxan-2-yloxy)benzamide?

2-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-N-(oxan-2-yloxy)benzamide has a molecular weight of 504.56 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-N-(oxan-2-yloxy)benzamide is sourced from PubChem (CID 20613339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).