1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone

C20H24N2O3S2 — CID 7676494

IUPAC1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C20H24N2O3S2/c1-16-8-9-19(17(2)14-16)27(24,25)22-12-10-21(11-13-22)20(23)15-26-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3
InChIKeyZMUILPFLIQYQPU-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.93
Rot. Bonds5

About 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone

1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone (PubChem CID 7676494) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
PubChem CID7676494
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C20H24N2O3S2/c1-16-8-9-19(17(2)14-16)27(24,25)22-12-10-21(11-13-22)20(23)15-26-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3
InChIKeyZMUILPFLIQYQPU-UHFFFAOYSA-N
XLogP2.93
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 4808839
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 41498831
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-propoxyethanone
CID 48651964
cyclopentyl-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-dimethylazanium
CID 8875679
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 4807376
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857020
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 95971117
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone
CID 8896786
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethanone
CID 8919704
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 27231440
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 78788595

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone (CID 7676494) is 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccccc3)CC2)c(C)c1.
What is the InChIKey of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is ZMUILPFLIQYQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-16-8-9-19(17(2)14-16)27(24,25)22-12-10-21(11-13-22)20(23)15-26-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone?
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 404.56 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 7676494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).