2-amino-1-(4-butan-2-ylpiperazin-1-yl)-4-methylsulfonylbutan-1-one

C13H27N3O3S — CID 62777769

IUPAC2-amino-1-(4-butan-2-ylpiperazin-1-yl)-4-methylsulfonylbutan-1-one
SMILESCCC(C)N1CCN(C(=O)C(N)CCS(C)(=O)=O)CC1
InChIInChI=1S/C13H27N3O3S/c1-4-11(2)15-6-8-16(9-7-15)13(17)12(14)5-10-20(3,18)19/h11-12H,4-10,14H2,1-3H3
InChIKeyDUFJKLFJLCCPKQ-UHFFFAOYSA-N
MW305.44 g/mol
LogP-0.31
Rot. Bonds6

About 2-amino-1-(4-butan-2-ylpiperazin-1-yl)-4-methylsulfonylbutan-1-one

2-amino-1-(4-butan-2-ylpiperazin-1-yl)-4-methylsulfonylbutan-1-one (PubChem CID 62777769) has the molecular formula C13H27N3O3S and a molecular weight of 305.44 g/mol. Its IUPAC name is 2-amino-1-(4-butan-2-ylpiperazin-1-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-butan-2-ylpiperazin-1-yl)-4-methylsulfonylbutan-1-one
PubChem CID62777769
Molecular FormulaC13H27N3O3S
Molecular Weight305.44 g/mol
Exact Mass305.18
IUPAC Name2-amino-1-(4-butan-2-ylpiperazin-1-yl)-4-methylsulfonylbutan-1-one
SMILESCCC(C)N1CCN(C(=O)C(N)CCS(C)(=O)=O)CC1
InChIInChI=1S/C13H27N3O3S/c1-4-11(2)15-6-8-16(9-7-15)13(17)12(14)5-10-20(3,18)19/h11-12H,4-10,14H2,1-3H3
InChIKeyDUFJKLFJLCCPKQ-UHFFFAOYSA-N
XLogP-0.31
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-methylsulfonyl-1-thiomorpholin-4-ylbutan-1-one
CID 43210676
2-amino-1-(4-methylpiperidin-1-yl)-4-methylsulfonylbutan-1-one
CID 24709913
2-amino-1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfonylbutan-1-one
CID 62369792
2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylsulfonylbutan-1-one
CID 107218220
2-(aminomethyl)-1-(4-butan-2-ylpiperazin-1-yl)pentan-1-one
CID 62773291
2-amino-4-methylsulfonyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 114536852
(2S)-2-amino-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one
CID 107568869
4-butan-2-ylpiperazine-1-carbonyl chloride
CID 79887170
2-amino-1-(3-ethoxypiperidin-1-yl)-4-methylsulfonylbutan-1-one
CID 54989954
2-amino-1-[4-(2-methylpropanoyl)piperazin-1-yl]hexan-1-one
CID 54870104
4-(4-butan-2-ylpiperazin-1-yl)pentanehydrazide
CID 63573948
4-(2-amino-4-methylsulfonylbutanoyl)-1-methyl-1,4-diazepan-2-one
CID 102888795

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-butan-2-ylpiperazin-1-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 2-amino-1-(4-butan-2-ylpiperazin-1-yl)-4-methylsulfonylbutan-1-one (CID 62777769) is 2-amino-1-(4-butan-2-ylpiperazin-1-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 2-amino-1-(4-butan-2-ylpiperazin-1-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 2-amino-1-(4-butan-2-ylpiperazin-1-yl)-4-methylsulfonylbutan-1-one is CCC(C)N1CCN(C(=O)C(N)CCS(C)(=O)=O)CC1.
What is the InChIKey of 2-amino-1-(4-butan-2-ylpiperazin-1-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is DUFJKLFJLCCPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3S/c1-4-11(2)15-6-8-16(9-7-15)13(17)12(14)5-10-20(3,18)19/h11-12H,4-10,14H2,1-3H3.
What are the key properties of 2-amino-1-(4-butan-2-ylpiperazin-1-yl)-4-methylsulfonylbutan-1-one?
2-amino-1-(4-butan-2-ylpiperazin-1-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 305.44 g/mol, XLogP of -0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-butan-2-ylpiperazin-1-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 62777769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).