2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(5-methylsulfonylthiophen-2-yl)ethanone

C28H37NO4S2 — CID 159419610

About 2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(5-methylsulfonylthiophen-2-yl)ethanone

2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(5-methylsulfonylthiophen-2-yl)ethanone (PubChem CID 159419610) has the molecular formula C28H37NO4S2 and a molecular weight of 515.74 g/mol. Its IUPAC name is 2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(5-methylsulfonylthiophen-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(5-methylsulfonylthiophen-2-yl)ethanone
• PubChem CID: 159419610
• Molecular Formula: C28H37NO4S2
• Molecular Weight: 515.74 g/mol
• Exact Mass: 515.22
• IUPAC Name: 2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(5-methylsulfonylthiophen-2-yl)ethanone
• SMILES: CS(=O)(=O)c1ccc(C(=O)CC2CCC(CCN3CCC(c4cccc5c4CCO5)CC3)CC2)s1
• InChI: InChI=1S/C28H37NO4S2/c1-35(31,32)28-10-9-27(34-28)25(30)19-21-7-5-20(6-8-21)11-15-29-16-12-22(13-17-29)23-3-2-4-26-24(23)14-18-33-26/h2-4,9-10,20-22H,5-8,11-19H2,1H3
• InChIKey: LPPDYMWIHJNAPK-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 63.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.74
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(5-methylsulfonylthiophen-2-yl)ethanone?

The IUPAC name of 2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(5-methylsulfonylthiophen-2-yl)ethanone (CID 159419610) is 2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(5-methylsulfonylthiophen-2-yl)ethanone.

What is the SMILES notation for 2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(5-methylsulfonylthiophen-2-yl)ethanone?

The canonical SMILES for 2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(5-methylsulfonylthiophen-2-yl)ethanone is CS(=O)(=O)c1ccc(C(=O)CC2CCC(CCN3CCC(c4cccc5c4CCO5)CC3)CC2)s1.

What is the InChIKey of 2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(5-methylsulfonylthiophen-2-yl)ethanone?

The InChIKey is LPPDYMWIHJNAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO4S2/c1-35(31,32)28-10-9-27(34-28)25(30)19-21-7-5-20(6-8-21)11-15-29-16-12-22(13-17-29)23-3-2-4-26-24(23)14-18-33-26/h2-4,9-10,20-22H,5-8,11-19H2,1H3.

What are the key properties of 2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(5-methylsulfonylthiophen-2-yl)ethanone?

2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(5-methylsulfonylthiophen-2-yl)ethanone has a molecular weight of 515.74 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(5-methylsulfonylthiophen-2-yl)ethanone is sourced from PubChem (CID 159419610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).