3-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one

C18H26N2O3S — CID 9246642

IUPAC3-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
SMILESCCCc1ccc(S(=O)(=O)N2CCN(C(=O)C=C(C)C)CC2)cc1
InChIInChI=1S/C18H26N2O3S/c1-4-5-16-6-8-17(9-7-16)24(22,23)20-12-10-19(11-13-20)18(21)14-15(2)3/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyUAUZSMJUWFKQGW-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.44
Rot. Bonds5

About 3-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one

3-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one (PubChem CID 9246642) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 3-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
PubChem CID9246642
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name3-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
SMILESCCCc1ccc(S(=O)(=O)N2CCN(C(=O)C=C(C)C)CC2)cc1
InChIInChI=1S/C18H26N2O3S/c1-4-5-16-6-8-17(9-7-16)24(22,23)20-12-10-19(11-13-20)18(21)14-15(2)3/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyUAUZSMJUWFKQGW-UHFFFAOYSA-N
XLogP2.44
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.44
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-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817473
2-amino-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119269764
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
(2S)-2-amino-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119269757
2-(methylamino)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119686738
(4-hydroxyphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 112765347
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 26869912
(4-methylsulfanylphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8624100
3-methyl-1-[4-(4-propylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797428
(3-aminophenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone;hydrochloride
CID 119686746
[(2S)-oxolan-2-yl]-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26776175
4-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375841

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one?
The IUPAC name of 3-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one (CID 9246642) is 3-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one?
The canonical SMILES for 3-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one is CCCc1ccc(S(=O)(=O)N2CCN(C(=O)C=C(C)C)CC2)cc1.
What is the InChIKey of 3-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one?
The InChIKey is UAUZSMJUWFKQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-4-5-16-6-8-17(9-7-16)24(22,23)20-12-10-19(11-13-20)18(21)14-15(2)3/h6-9,14H,4-5,10-13H2,1-3H3.
What are the key properties of 3-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one?
3-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one has a molecular weight of 350.48 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 9246642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).