2-(3-ethylsulfonylthiomorpholin-4-yl)-1-piperazin-1-ylpropan-1-one

C13H25N3O3S2 — CID 66381961

IUPAC2-(3-ethylsulfonylthiomorpholin-4-yl)-1-piperazin-1-ylpropan-1-one
SMILESCCS(=O)(=O)C1CSCCN1C(C)C(=O)N1CCNCC1
InChIInChI=1S/C13H25N3O3S2/c1-3-21(18,19)12-10-20-9-8-16(12)11(2)13(17)15-6-4-14-5-7-15/h11-12,14H,3-10H2,1-2H3
InChIKeyMDRHRZXINDRIKJ-UHFFFAOYSA-N
MW335.50 g/mol
LogP-0.38
Rot. Bonds4

About 2-(3-ethylsulfonylthiomorpholin-4-yl)-1-piperazin-1-ylpropan-1-one

2-(3-ethylsulfonylthiomorpholin-4-yl)-1-piperazin-1-ylpropan-1-one (PubChem CID 66381961) has the molecular formula C13H25N3O3S2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 2-(3-ethylsulfonylthiomorpholin-4-yl)-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(3-ethylsulfonylthiomorpholin-4-yl)-1-piperazin-1-ylpropan-1-one
PubChem CID66381961
Molecular FormulaC13H25N3O3S2
Molecular Weight335.50 g/mol
Exact Mass335.13
IUPAC Name2-(3-ethylsulfonylthiomorpholin-4-yl)-1-piperazin-1-ylpropan-1-one
SMILESCCS(=O)(=O)C1CSCCN1C(C)C(=O)N1CCNCC1
InChIInChI=1S/C13H25N3O3S2/c1-3-21(18,19)12-10-20-9-8-16(12)11(2)13(17)15-6-4-14-5-7-15/h11-12,14H,3-10H2,1-2H3
InChIKeyMDRHRZXINDRIKJ-UHFFFAOYSA-N
XLogP-0.38
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(3-ethylsulfonylthiomorpholin-4-yl)propanoate
CID 66378086
2-(3-ethylsulfonylthiomorpholin-4-yl)propanehydrazide
CID 66377938
2-(3-ethylsulfonylthiomorpholin-4-yl)butanethioamide
CID 66384091
methyl 3-amino-2-(3-ethylsulfonylthiomorpholin-4-yl)propanoate
CID 66381764
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpropan-1-one
CID 66378329
4-(3-ethylsulfonylthiomorpholin-4-yl)-N-(2-methylpropyl)pentan-1-amine
CID 66376758
2-(2-ethylazepan-1-yl)-1-piperazin-1-ylpropan-1-one
CID 104689975
3-ethyl-2-(3-ethylsulfonylthiomorpholin-4-yl)pentan-1-amine
CID 66381953
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66377754
2-(3-ethylsulfonylthiomorpholin-4-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 66375986
(2S)-2-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylpentan-1-one
CID 66377946
2-[3-(hydroxymethyl)thiomorpholin-4-yl]propanoic acid
CID 131008220

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylthiomorpholin-4-yl)-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 2-(3-ethylsulfonylthiomorpholin-4-yl)-1-piperazin-1-ylpropan-1-one (CID 66381961) is 2-(3-ethylsulfonylthiomorpholin-4-yl)-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 2-(3-ethylsulfonylthiomorpholin-4-yl)-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 2-(3-ethylsulfonylthiomorpholin-4-yl)-1-piperazin-1-ylpropan-1-one is CCS(=O)(=O)C1CSCCN1C(C)C(=O)N1CCNCC1.
What is the InChIKey of 2-(3-ethylsulfonylthiomorpholin-4-yl)-1-piperazin-1-ylpropan-1-one?
The InChIKey is MDRHRZXINDRIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S2/c1-3-21(18,19)12-10-20-9-8-16(12)11(2)13(17)15-6-4-14-5-7-15/h11-12,14H,3-10H2,1-2H3.
What are the key properties of 2-(3-ethylsulfonylthiomorpholin-4-yl)-1-piperazin-1-ylpropan-1-one?
2-(3-ethylsulfonylthiomorpholin-4-yl)-1-piperazin-1-ylpropan-1-one has a molecular weight of 335.50 g/mol, XLogP of -0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylthiomorpholin-4-yl)-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 66381961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).