1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one

C21H26N2O3S2 — CID 8638824

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one
SMILESCc1ccc(SCCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C
InChIInChI=1S/C21H26N2O3S2/c1-17-8-9-19(16-18(17)2)27-15-10-21(24)22-11-13-23(14-12-22)28(25,26)20-6-4-3-5-7-20/h3-9,16H,10-15H2,1-2H3
InChIKeyJOYZBOMNJISMFW-UHFFFAOYSA-N
MW418.58 g/mol
LogP3.32
Rot. Bonds6

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one

1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one (PubChem CID 8638824) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one
PubChem CID8638824
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one
SMILESCc1ccc(SCCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C
InChIInChI=1S/C21H26N2O3S2/c1-17-8-9-19(16-18(17)2)27-15-10-21(24)22-11-13-23(14-12-22)28(25,26)20-6-4-3-5-7-20/h3-9,16H,10-15H2,1-2H3
InChIKeyJOYZBOMNJISMFW-UHFFFAOYSA-N
XLogP3.32
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dimethylphenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 43024907
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43393931
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250959
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 42965497
5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
CID 6468063
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119166
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 9202268
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 26500148
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 95971117
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119678284
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one (CID 8638824) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one is Cc1ccc(SCCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one?
The InChIKey is JOYZBOMNJISMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-17-8-9-19(16-18(17)2)27-15-10-21(24)22-11-13-23(14-12-22)28(25,26)20-6-4-3-5-7-20/h3-9,16H,10-15H2,1-2H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one?
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one has a molecular weight of 418.58 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one is sourced from PubChem (CID 8638824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).