1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butan-1-one

C18H28N2O3S — CID 9496593

IUPAC1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1
InChIInChI=1S/C18H28N2O3S/c1-6-7-17(21)19-8-10-20(11-9-19)24(22,23)18-15(4)13(2)12-14(3)16(18)5/h12H,6-11H2,1-5H3
InChIKeyXVBFKXHZSLGZQG-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.55
Rot. Bonds4

About 1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butan-1-one

1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 9496593) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is 1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID9496593
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1
InChIInChI=1S/C18H28N2O3S/c1-6-7-17(21)19-8-10-20(11-9-19)24(22,23)18-15(4)13(2)12-14(3)16(18)5/h12H,6-11H2,1-5H3
InChIKeyXVBFKXHZSLGZQG-UHFFFAOYSA-N
XLogP2.55
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Cyclohexyl(4-(3,5-dimethylphenylsulfonyl)piperazin-1-yl)methanone
CID 24944970
1-Methyl-4-[(2,3,5,6-tetramethylphenyl)sulfonyl]piperazine
CID 897460
N,2,4,6-tetramethyl-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 969832
1-(2,4,5-Trimethyl-benzenesulfonyl)-piperidine-4-carboxylic acid amide
CID 3152853
N-(cyclohexylmethyl)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]acetamide
CID 4791129
2,3,5,6-tetramethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 6466704
[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 17395891
(3,5-Dimethylpiperidin-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 17461622
Cyclobutyl-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2635741
Cyclopentyl{4-[(3,4-dimethylphenyl)sulfonyl]piperazin-1-yl}methanone
CID 3346738
1-[4-(2,5-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 7921426
2,3,5,6-tetramethyl-N-[2-oxo-2-(1-pyrrolidinyl)ethyl]benzenesulfonamide
CID 852267

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 9496593) is 1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1.
What is the InChIKey of 1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is XVBFKXHZSLGZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-6-7-17(21)19-8-10-20(11-9-19)24(22,23)18-15(4)13(2)12-14(3)16(18)5/h12H,6-11H2,1-5H3.
What are the key properties of 1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 352.50 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 9496593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).