1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(1-pyridin-2-ylethylamino)ethanone

C22H28N4O3S — CID 112801242

About 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(1-pyridin-2-ylethylamino)ethanone

1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(1-pyridin-2-ylethylamino)ethanone (PubChem CID 112801242) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(1-pyridin-2-ylethylamino)ethanone.

Molecular Properties

• Compound Name: 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(1-pyridin-2-ylethylamino)ethanone
• PubChem CID: 112801242
• Molecular Formula: C22H28N4O3S
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.19
• IUPAC Name: 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(1-pyridin-2-ylethylamino)ethanone
• SMILES: CC(NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccccn1
• InChI: InChI=1S/C22H28N4O3S/c1-17(21-7-2-3-10-23-21)24-16-22(27)25-11-13-26(14-12-25)30(28,29)20-9-8-18-5-4-6-19(18)15-20/h2-3,7-10,15,17,24H,4-6,11-14,16H2,1H3
• InChIKey: QIDROQGRRPDARR-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(1-pyridin-2-ylethylamino)ethanone?

The IUPAC name of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(1-pyridin-2-ylethylamino)ethanone (CID 112801242) is 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(1-pyridin-2-ylethylamino)ethanone.

What is the SMILES notation for 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(1-pyridin-2-ylethylamino)ethanone?

The canonical SMILES for 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(1-pyridin-2-ylethylamino)ethanone is CC(NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccccn1.

What is the InChIKey of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(1-pyridin-2-ylethylamino)ethanone?

The InChIKey is QIDROQGRRPDARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-17(21-7-2-3-10-23-21)24-16-22(27)25-11-13-26(14-12-25)30(28,29)20-9-8-18-5-4-6-19(18)15-20/h2-3,7-10,15,17,24H,4-6,11-14,16H2,1H3.

What are the key properties of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(1-pyridin-2-ylethylamino)ethanone?

1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(1-pyridin-2-ylethylamino)ethanone has a molecular weight of 428.56 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(1-pyridin-2-ylethylamino)ethanone is sourced from PubChem (CID 112801242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).