1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone

C14H20N2O3S2 — CID 9495863

IUPAC1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C14H20N2O3S2/c1-12-3-5-13(6-4-12)21(18,19)16-9-7-15(8-10-16)14(17)11-20-2/h3-6H,7-11H2,1-2H3
InChIKeyQVDJLWBQMOZWBK-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.19
Rot. Bonds4

About 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone

1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone (PubChem CID 9495863) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
PubChem CID9495863
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C14H20N2O3S2/c1-12-3-5-13(6-4-12)21(18,19)16-9-7-15(8-10-16)14(17)11-20-2/h3-6H,7-11H2,1-2H3
InChIKeyQVDJLWBQMOZWBK-UHFFFAOYSA-N
XLogP1.19
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone
CID 55821892
2-amino-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119265301
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 4881938
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 2471499
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 31794014

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone (CID 9495863) is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone?
The InChIKey is QVDJLWBQMOZWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-12-3-5-13(6-4-12)21(18,19)16-9-7-15(8-10-16)14(17)11-20-2/h3-6H,7-11H2,1-2H3.
What are the key properties of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone?
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone has a molecular weight of 328.46 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 9495863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).