1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one

C18H28N2O3S — CID 9221061

IUPAC1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1
InChIInChI=1S/C18H28N2O3S/c1-7-17(21)19-8-10-20(11-9-19)24(22,23)18-15(5)13(3)12(2)14(4)16(18)6/h7-11H2,1-6H3
InChIKeySKMZBPOPOJRBKR-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.47
Rot. Bonds3

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

1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 9221061) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID9221061
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1
InChIInChI=1S/C18H28N2O3S/c1-7-17(21)19-8-10-20(11-9-19)24(22,23)18-15(5)13(3)12(2)14(4)16(18)6/h7-11H2,1-6H3
InChIKeySKMZBPOPOJRBKR-UHFFFAOYSA-N
XLogP2.47
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9221068
2,2-dimethyl-N-[2-oxo-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]ethyl]propanamide
CID 27796788
1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 55720089
1-ethyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 19682857
[(1S,2R)-2-methylcyclopropyl]-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27796780
(E)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9221066
3-(2-hydroxyphenyl)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 27796787
2-amino-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265641
3-[3-oxo-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propyl]-1,3-thiazolidin-2-one
CID 24515613
1-(4-butylsulfonylpiperazin-1-yl)propan-1-one
CID 110817146
3-cyclopropyl-3-(4-hydroxyphenyl)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 154877748
1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817224

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 9221061) is 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one is CCC(=O)N1CCN(S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1.
What is the InChIKey of 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is SKMZBPOPOJRBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-7-17(21)19-8-10-20(11-9-19)24(22,23)18-15(5)13(3)12(2)14(4)16(18)6/h7-11H2,1-6H3.
What are the key properties of 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 352.50 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 9221061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).