1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C22H25N5O3S2 — CID 2126151

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1Cc1ccccc1
InChIInChI=1S/C22H25N5O3S2/c1-18-23-24-22(27(18)16-19-8-4-2-5-9-19)31-17-21(28)25-12-14-26(15-13-25)32(29,30)20-10-6-3-7-11-20/h2-11H,12-17H2,1H3
InChIKeyCRQYHVZVESOYCP-UHFFFAOYSA-N
MW471.61 g/mol
LogP2.26
Rot. Bonds7

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2126151) has the molecular formula C22H25N5O3S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2126151
Molecular FormulaC22H25N5O3S2
Molecular Weight471.61 g/mol
Exact Mass471.14
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1Cc1ccccc1
InChIInChI=1S/C22H25N5O3S2/c1-18-23-24-22(27(18)16-19-8-4-2-5-9-19)31-17-21(28)25-12-14-26(15-13-25)32(29,30)20-10-6-3-7-11-20/h2-11H,12-17H2,1H3
InChIKeyCRQYHVZVESOYCP-UHFFFAOYSA-N
XLogP2.26
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2126151) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1Cc1ccccc1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is CRQYHVZVESOYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S2/c1-18-23-24-22(27(18)16-19-8-4-2-5-9-19)31-17-21(28)25-12-14-26(15-13-25)32(29,30)20-10-6-3-7-11-20/h2-11H,12-17H2,1H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 471.61 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2126151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).