2-(aminomethyl)-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one

C11H23N3O3S — CID 114290672

IUPAC2-(aminomethyl)-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
SMILESCCC(C)(CN)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H23N3O3S/c1-4-11(2,9-12)10(15)13-5-7-14(8-6-13)18(3,16)17/h4-9,12H2,1-3H3
InChIKeyDLFCQSPFXPHCCI-UHFFFAOYSA-N
MW277.39 g/mol
LogP-0.53
Rot. Bonds4

About 2-(aminomethyl)-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one

2-(aminomethyl)-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one (PubChem CID 114290672) has the molecular formula C11H23N3O3S and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-(aminomethyl)-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
PubChem CID114290672
Molecular FormulaC11H23N3O3S
Molecular Weight277.39 g/mol
Exact Mass277.15
IUPAC Name2-(aminomethyl)-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
SMILESCCC(C)(CN)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H23N3O3S/c1-4-11(2,9-12)10(15)13-5-7-14(8-6-13)18(3,16)17/h4-9,12H2,1-3H3
InChIKeyDLFCQSPFXPHCCI-UHFFFAOYSA-N
XLogP-0.53
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 118669191
2-amino-2-ethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 79810147
2-amino-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one
CID 60940159
2-bromo-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 82308981
2-(aminomethyl)-1-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbutan-1-one
CID 114290679
4-(2,2-dimethylbutanoyl)piperazine-1-sulfonamide
CID 62677126
2-(aminomethyl)-1-(4-ethylazepan-1-yl)-2-methylbutan-1-one
CID 114290751
N-[[1-[2-(aminomethyl)-2-methylbutanoyl]piperidin-4-yl]methyl]acetamide
CID 102736157
2-(aminomethyl)-1-(3-methoxypyrrolidin-1-yl)-2-methylbutan-1-one
CID 103531981
2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-2-piperazin-1-ylpropan-1-one
CID 80548168
2-(aminomethyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)-2-methylbutan-1-one
CID 102956889
2,2-dimethyl-3-(4-methylsulfonylpiperazin-1-yl)propan-1-amine
CID 63004531

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one?
The IUPAC name of 2-(aminomethyl)-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one (CID 114290672) is 2-(aminomethyl)-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 2-(aminomethyl)-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 2-(aminomethyl)-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one is CCC(C)(CN)C(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-(aminomethyl)-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one?
The InChIKey is DLFCQSPFXPHCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O3S/c1-4-11(2,9-12)10(15)13-5-7-14(8-6-13)18(3,16)17/h4-9,12H2,1-3H3.
What are the key properties of 2-(aminomethyl)-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one?
2-(aminomethyl)-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one has a molecular weight of 277.39 g/mol, XLogP of -0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 114290672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).