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

C16H24N2O3S2 — CID 55821892

IUPAC1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone
SMILESCCCSCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C16H24N2O3S2/c1-3-12-22-13-16(19)17-8-10-18(11-9-17)23(20,21)15-6-4-14(2)5-7-15/h4-7H,3,8-13H2,1-2H3
InChIKeyVLMWACRDEVLLMK-UHFFFAOYSA-N
MW356.51 g/mol
LogP1.97
Rot. Bonds6

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

1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone (PubChem CID 55821892) has the molecular formula C16H24N2O3S2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone
PubChem CID55821892
Molecular FormulaC16H24N2O3S2
Molecular Weight356.51 g/mol
Exact Mass356.12
IUPAC Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone
SMILESCCCSCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C16H24N2O3S2/c1-3-12-22-13-16(19)17-8-10-18(11-9-17)23(20,21)15-6-4-14(2)5-7-15/h4-7H,3,8-13H2,1-2H3
InChIKeyVLMWACRDEVLLMK-UHFFFAOYSA-N
XLogP1.97
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone
CID 55822268
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-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 24554657
2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 4881938
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone?
The IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone (CID 55821892) is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone.
What is the SMILES notation for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone?
The canonical SMILES for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone is CCCSCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone?
The InChIKey is VLMWACRDEVLLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S2/c1-3-12-22-13-16(19)17-8-10-18(11-9-17)23(20,21)15-6-4-14(2)5-7-15/h4-7H,3,8-13H2,1-2H3.
What are the key properties of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone?
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone has a molecular weight of 356.51 g/mol, XLogP of 1.97, 6 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-propylsulfanylethanone is sourced from PubChem (CID 55821892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).