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

C17H24N2O3S — CID 166405047

IUPAC1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1
InChIInChI=1S/C17H24N2O3S/c1-6-16(20)18-7-9-19(10-8-18)23(21,22)17-14(4)12(2)11-13(3)15(17)5/h6,11H,1,7-10H2,2-5H3
InChIKeyZUVRUXYEVDAUBR-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.94
Rot. Bonds3

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

1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 166405047) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID166405047
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1
InChIInChI=1S/C17H24N2O3S/c1-6-16(20)18-7-9-19(10-8-18)23(21,22)17-14(4)12(2)11-13(3)15(17)5/h6,11H,1,7-10H2,2-5H3
InChIKeyZUVRUXYEVDAUBR-UHFFFAOYSA-N
XLogP1.94
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265641
(E)-3-(5-methylfuran-2-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674119
(E)-3-(2-chlorophenyl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674268
(4-methylphenyl)-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674216
(E)-3-(1-methylpyrazol-4-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 29111655
cyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110797136
(E)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9221066
1-[5-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]thiophen-2-yl]ethanone
CID 46651338
(4-methylthiadiazol-5-yl)-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9086255
1-methyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium
CID 7406129
4-methyl-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-ol
CID 81097436
3-(2-methylpropoxy)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 39271680

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 166405047) is 1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is C=CC(=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]prop-2-en-1-one?
The InChIKey is ZUVRUXYEVDAUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-6-16(20)18-7-9-19(10-8-18)23(21,22)17-14(4)12(2)11-13(3)15(17)5/h6,11H,1,7-10H2,2-5H3.
What are the key properties of 1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 336.46 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166405047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).