3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one

C10H20N2O3S — CID 3150575

IUPAC3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
SMILESCC(C)CC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H20N2O3S/c1-9(2)8-10(13)11-4-6-12(7-5-11)16(3,14)15/h9H,4-8H2,1-3H3
InChIKeyHIKXDZKERDBQJO-UHFFFAOYSA-N
MW248.35 g/mol
LogP0.14
Rot. Bonds3

About 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one

3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one (PubChem CID 3150575) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
PubChem CID3150575
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
SMILESCC(C)CC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H20N2O3S/c1-9(2)8-10(13)11-4-6-12(7-5-11)16(3,14)15/h9H,4-8H2,1-3H3
InChIKeyHIKXDZKERDBQJO-UHFFFAOYSA-N
XLogP0.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Ethylsulfonylpiperazin-1-yl)-3-methylbutan-1-one
CID 719632
1-(4-Propylsulfonylpiperazin-1-yl)propan-1-one
CID 46228302
3-Methyl-1-[4-(propylsulfonyl)piperazin-1-yl]butan-1-one
CID 719646
(4-Methylpiperazin-1-yl)[1-(methylsulfonyl)piperidin-4-yl]methanone
CID 893267
2,2-Dimethyl-1-[4-(methylsulfonyl)piperazinyl]propan-1-one
CID 17249257
N,N-diethyl-1-methylsulfonylpiperidine-4-carboxamide
CID 1081276
1-Isopentyl-3-[4-(methylsulfonyl)piperazino]-2-pyrrolidinone
CID 91925854
2-(1-Methanesulfonylpyrrolidin-3-YL)-1-[4-(2-methylpropyl)piperazin-1-YL]ethan-1-one
CID 124072265
2,2-dimethyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]propan-1-one
CID 127751743
1-(4-Methylsulfonylpiperazin-1-yl)butan-1-one
CID 2971308
1-Ethyl-4-{[1-(methylsulfonyl)-4-piperidinyl]carbonyl}piperazine
CID 978023
1-(4-Methanesulfonyl-1,4-diazepan-1-YL)-2-methylbutan-1-one
CID 53016367

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one (CID 3150575) is 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-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)butan-1-one?
The InChIKey is HIKXDZKERDBQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-9(2)8-10(13)11-4-6-12(7-5-11)16(3,14)15/h9H,4-8H2,1-3H3.
What are the key properties of 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one?
3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one has a molecular weight of 248.35 g/mol, XLogP of 0.14, 3 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)butan-1-one is sourced from PubChem (CID 3150575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).