2-(2,4-dimethylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone

C22H26N2O3S2 — CID 75460100

IUPAC2-(2,4-dimethylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(SCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C22H26N2O3S2/c1-18-8-9-21(19(2)16-18)28-17-22(25)23-11-13-24(14-12-23)29(26,27)15-10-20-6-4-3-5-7-20/h3-10,15-16H,11-14,17H2,1-2H3/b15-10+
InChIKeyWPMOIQPUBRUKCI-XNTDXEJSSA-N
MW430.60 g/mol
LogP3.54
Rot. Bonds6

About 2-(2,4-dimethylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone

2-(2,4-dimethylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone (PubChem CID 75460100) has the molecular formula C22H26N2O3S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
PubChem CID75460100
Molecular FormulaC22H26N2O3S2
Molecular Weight430.60 g/mol
Exact Mass430.14
IUPAC Name2-(2,4-dimethylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(SCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C22H26N2O3S2/c1-18-8-9-21(19(2)16-18)28-17-22(25)23-11-13-24(14-12-23)29(26,27)15-10-20-6-4-3-5-7-20/h3-10,15-16H,11-14,17H2,1-2H3/b15-10+
InChIKeyWPMOIQPUBRUKCI-XNTDXEJSSA-N
XLogP3.54
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2,4-dimethylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 75460097
2-(4-chlorophenyl)sulfanyl-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone
CID 74285453
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
N-(2,5-dimethylphenyl)-4-(2-phenylethenylsulfonyl)piperazine-1-carbothioamide
CID 3345657
2-ethoxy-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 9496780
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 7676494
3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one
CID 4795383
2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 16583538
(2,6-dimethylquinolin-4-yl)-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methanone
CID 73419376
(2-methylcyclopropyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 51154227
3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 55503664
1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 16553382

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone (CID 75460100) is 2-(2,4-dimethylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dimethylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dimethylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone is Cc1ccc(SCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone?
The InChIKey is WPMOIQPUBRUKCI-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H26N2O3S2/c1-18-8-9-21(19(2)16-18)28-17-22(25)23-11-13-24(14-12-23)29(26,27)15-10-20-6-4-3-5-7-20/h3-10,15-16H,11-14,17H2,1-2H3/b15-10+.
What are the key properties of 2-(2,4-dimethylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone?
2-(2,4-dimethylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone has a molecular weight of 430.60 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 75460100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).