1-[2-(1-aminoethyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one

C11H22N2O3S — CID 112701185

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one
SMILESCC(N)C1CCCCN1C(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C11H22N2O3S/c1-8(12)10-6-4-5-7-13(10)11(14)9(2)17(3,15)16/h8-10H,4-7,12H2,1-3H3
InChIKeyQUEHJWNMFTWLRU-UHFFFAOYSA-N
MW262.37 g/mol
LogP0.15
Rot. Bonds3

About 1-[2-(1-aminoethyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one

1-[2-(1-aminoethyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one (PubChem CID 112701185) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one
PubChem CID112701185
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one
SMILESCC(N)C1CCCCN1C(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C11H22N2O3S/c1-8(12)10-6-4-5-7-13(10)11(14)9(2)17(3,15)16/h8-10H,4-7,12H2,1-3H3
InChIKeyQUEHJWNMFTWLRU-UHFFFAOYSA-N
XLogP0.15
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1-aminoethyl)piperidin-1-yl]-(7-bicyclo[4.1.0]heptanyl)methanone;hydrochloride
CID 119436103
(2R)-1-(2-methylsulfonylpropanoyl)piperidine-2-carboxylic acid
CID 103953818
N-[(2R)-1-[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 124569304
N-[(2R)-1-[(2R)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 124569307
(2S)-2-amino-1-[(2S)-2-[(1R)-1-hydroxyethyl]piperidin-1-yl]propan-1-one
CID 129493927
[2-(1-aminoethyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 79161243
(2S)-2-amino-1-[(2R)-2-[(1R)-1-hydroxyethyl]piperidin-1-yl]propan-1-one
CID 129493925
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 104520556
1-[2-(1-aminoethyl)piperidin-1-yl]-3-methoxy-2-methylpropan-1-one;hydrochloride
CID 119435646
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 119434682
N'-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboximidamide
CID 104521804
1-[2-(1-aminoethyl)piperidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride
CID 119435590

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one (CID 112701185) is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one is CC(N)C1CCCCN1C(=O)C(C)S(C)(=O)=O.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one?
The InChIKey is QUEHJWNMFTWLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-8(12)10-6-4-5-7-13(10)11(14)9(2)17(3,15)16/h8-10H,4-7,12H2,1-3H3.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one?
1-[2-(1-aminoethyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one has a molecular weight of 262.37 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 112701185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).