1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone

C22H34N3O3S+ — CID 8540286

About 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone

1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone (PubChem CID 8540286) has the molecular formula C22H34N3O3S+ and a molecular weight of 420.60 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
• PubChem CID: 8540286
• Molecular Formula: C22H34N3O3S+
• Molecular Weight: 420.60 g/mol
• Exact Mass: 420.23
• IUPAC Name: 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
• SMILES: C[C@H]1C[C@H](C)C[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C1
• InChI: InChI=1S/C22H33N3O3S/c1-17-12-18(2)15-23(14-17)16-22(26)24-8-10-25(11-9-24)29(27,28)21-7-6-19-4-3-5-20(19)13-21/h6-7,13,17-18H,3-5,8-12,14-16H2,1-2H3/p+1/t17-,18-/m0/s1
• InChIKey: DFPJRVJRQXQLAS-ROUUACIJSA-O
• XLogP: 0.57
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.60
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone (CID 8540286) is 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone.

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

The canonical SMILES for 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone is C[C@H]1C[C@H](C)C[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C1.

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

The InChIKey is DFPJRVJRQXQLAS-ROUUACIJSA-O. The full InChI is InChI=1S/C22H33N3O3S/c1-17-12-18(2)15-23(14-17)16-22(26)24-8-10-25(11-9-24)29(27,28)21-7-6-19-4-3-5-20(19)13-21/h6-7,13,17-18H,3-5,8-12,14-16H2,1-2H3/p+1/t17-,18-/m0/s1.

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

1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone has a molecular weight of 420.60 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone is sourced from PubChem (CID 8540286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).