(2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-methylsulfonylethyl)piperazine

C13H28N2O3S — CID 95317636

IUPAC(2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-methylsulfonylethyl)piperazine
SMILESCCOCCN1CCN(CCS(C)(=O)=O)C[C@@H]1CC
InChIInChI=1S/C13H28N2O3S/c1-4-13-12-14(9-11-19(3,16)17)6-7-15(13)8-10-18-5-2/h13H,4-12H2,1-3H3/t13-/m0/s1
InChIKeyXWKNRXILHDLIBU-ZDUSSCGKSA-N
MW292.44 g/mol
LogP0.46
Rot. Bonds8

About (2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-methylsulfonylethyl)piperazine

(2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-methylsulfonylethyl)piperazine (PubChem CID 95317636) has the molecular formula C13H28N2O3S and a molecular weight of 292.44 g/mol. Its IUPAC name is (2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-methylsulfonylethyl)piperazine.

Molecular Properties

Compound Name(2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-methylsulfonylethyl)piperazine
PubChem CID95317636
Molecular FormulaC13H28N2O3S
Molecular Weight292.44 g/mol
Exact Mass292.18
IUPAC Name(2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-methylsulfonylethyl)piperazine
SMILESCCOCCN1CCN(CCS(C)(=O)=O)C[C@@H]1CC
InChIInChI=1S/C13H28N2O3S/c1-4-13-12-14(9-11-19(3,16)17)6-7-15(13)8-10-18-5-2/h13H,4-12H2,1-3H3/t13-/m0/s1
InChIKeyXWKNRXILHDLIBU-ZDUSSCGKSA-N
XLogP0.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(azetidin-1-yl)-2-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]ethanone
CID 95331832
2-[(3R)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 95317623
N-cyclopropyl-2-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]acetamide
CID 95331862
(2S)-4-butyl-2-ethyl-1-(2-methoxyethyl)piperazine
CID 100839425
(2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine
CID 95332281
3-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 95347534
(1-aminocyclopropyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone
CID 119880418
1-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704580
2-[(3R)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 95350413
1-(2,3-dihydroindol-1-yl)-2-[(3R)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]ethanone
CID 95332942
(2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(3R)-oxan-3-yl]piperazine
CID 97097714
N-[2-[(3R)-3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]ethyl]acetamide
CID 95350415

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-methylsulfonylethyl)piperazine?
The IUPAC name of (2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-methylsulfonylethyl)piperazine (CID 95317636) is (2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-methylsulfonylethyl)piperazine.
What is the SMILES notation for (2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-methylsulfonylethyl)piperazine?
The canonical SMILES for (2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-methylsulfonylethyl)piperazine is CCOCCN1CCN(CCS(C)(=O)=O)C[C@@H]1CC.
What is the InChIKey of (2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-methylsulfonylethyl)piperazine?
The InChIKey is XWKNRXILHDLIBU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H28N2O3S/c1-4-13-12-14(9-11-19(3,16)17)6-7-15(13)8-10-18-5-2/h13H,4-12H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-methylsulfonylethyl)piperazine?
(2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-methylsulfonylethyl)piperazine has a molecular weight of 292.44 g/mol, XLogP of 0.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-methylsulfonylethyl)piperazine is sourced from PubChem (CID 95317636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).