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

C17H26N2O4S — CID 48651964

IUPAC1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1
InChIInChI=1S/C17H26N2O4S/c1-4-11-23-13-17(20)18-7-9-19(10-8-18)24(21,22)16-6-5-14(2)12-15(16)3/h5-6,12H,4,7-11,13H2,1-3H3
InChIKeyJWFXPKAFWFZVES-UHFFFAOYSA-N
MW354.47 g/mol
LogP1.56
Rot. Bonds6

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

1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-propoxyethanone (PubChem CID 48651964) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-propoxyethanone.

Molecular Properties

Compound Name1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-propoxyethanone
PubChem CID48651964
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1
InChIInChI=1S/C17H26N2O4S/c1-4-11-23-13-17(20)18-7-9-19(10-8-18)24(21,22)16-6-5-14(2)12-15(16)3/h5-6,12H,4,7-11,13H2,1-3H3
InChIKeyJWFXPKAFWFZVES-UHFFFAOYSA-N
XLogP1.56
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.56
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-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone
CID 46489728
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857020
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7228982
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 78788595
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 7676494
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrazine-2-carboxylate
CID 7702336
1-[4-(4-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817396
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 25163298
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 25162159
4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811964

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-propoxyethanone?
The IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-propoxyethanone (CID 48651964) is 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-propoxyethanone.
What is the SMILES notation for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-propoxyethanone?
The canonical SMILES for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-propoxyethanone is CCCOCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1.
What is the InChIKey of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-propoxyethanone?
The InChIKey is JWFXPKAFWFZVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-4-11-23-13-17(20)18-7-9-19(10-8-18)24(21,22)16-6-5-14(2)12-15(16)3/h5-6,12H,4,7-11,13H2,1-3H3.
What are the key properties of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-propoxyethanone?
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-propoxyethanone has a molecular weight of 354.47 g/mol, XLogP of 1.56, 6 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-propoxyethanone is sourced from PubChem (CID 48651964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).