1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C21H23N5O4S2 — CID 2126228

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2126228) has the molecular formula C21H23N5O4S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 2126228
• Molecular Formula: C21H23N5O4S2
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.12
• IUPAC Name: 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: COc1ccccc1-n1cnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
• InChI: InChI=1S/C21H23N5O4S2/c1-30-19-10-6-5-9-18(19)26-16-22-23-21(26)31-15-20(27)24-11-13-25(14-12-24)32(28,29)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3
• InChIKey: VVOAXCAXZUOSEE-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 97.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2126228) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccccc1-n1cnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.

What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is VVOAXCAXZUOSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S2/c1-30-19-10-6-5-9-18(19)26-16-22-23-21(26)31-15-20(27)24-11-13-25(14-12-24)32(28,29)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3.

What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 473.58 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2126228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).