3-methyl-1-(4-methylsulfonylpiperazin-1-yl)but-2-en-1-one

C10H18N2O3S — CID 127125189

IUPAC3-methyl-1-(4-methylsulfonylpiperazin-1-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H18N2O3S/c1-9(2)8-10(13)11-4-6-12(7-5-11)16(3,14)15/h8H,4-7H2,1-3H3
InChIKeyJEXGTISXKXHZBT-UHFFFAOYSA-N
MW246.33 g/mol
LogP0.06
Rot. Bonds2

About 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)but-2-en-1-one

3-methyl-1-(4-methylsulfonylpiperazin-1-yl)but-2-en-1-one (PubChem CID 127125189) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(4-methylsulfonylpiperazin-1-yl)but-2-en-1-one
PubChem CID127125189
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name3-methyl-1-(4-methylsulfonylpiperazin-1-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H18N2O3S/c1-9(2)8-10(13)11-4-6-12(7-5-11)16(3,14)15/h8H,4-7H2,1-3H3
InChIKeyJEXGTISXKXHZBT-UHFFFAOYSA-N
XLogP0.06
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.06
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

(Z)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenylbut-2-en-1-one
CID 51088984
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 9298516
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 26869912
3-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9246642
(4-methylsulfonylpiperazin-1-yl)-piperidin-1-ylmethanone
CID 113220293
4-methylsulfonylpiperazine-1-carbothioamide
CID 59945711
1-(4-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one
CID 130157704
2-bromo-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 82308981
N-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 56789010
3-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496361
1-(1,4-diazepan-1-yl)-3-methylbut-2-en-1-one
CID 28881262
(2-aminocyclopropyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 82235812

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)but-2-en-1-one?
The IUPAC name of 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)but-2-en-1-one (CID 127125189) is 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)but-2-en-1-one?
The canonical SMILES for 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)but-2-en-1-one is CC(C)=CC(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)but-2-en-1-one?
The InChIKey is JEXGTISXKXHZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-9(2)8-10(13)11-4-6-12(7-5-11)16(3,14)15/h8H,4-7H2,1-3H3.
What are the key properties of 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)but-2-en-1-one?
3-methyl-1-(4-methylsulfonylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 246.33 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 127125189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).