ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]sulfonylacetate

C11H19N3O4S — CID 55202346

IUPACethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)N1CCN(C(C)C#N)CC1
InChIInChI=1S/C11H19N3O4S/c1-3-18-11(15)9-19(16,17)14-6-4-13(5-7-14)10(2)8-12/h10H,3-7,9H2,1-2H3
InChIKeyBWERXHNJAQKNIV-UHFFFAOYSA-N
MW289.36 g/mol
LogP-0.59
Rot. Bonds5

About ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]sulfonylacetate

ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]sulfonylacetate (PubChem CID 55202346) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]sulfonylacetate
PubChem CID55202346
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Nameethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)N1CCN(C(C)C#N)CC1
InChIInChI=1S/C11H19N3O4S/c1-3-18-11(15)9-19(16,17)14-6-4-13(5-7-14)10(2)8-12/h10H,3-7,9H2,1-2H3
InChIKeyBWERXHNJAQKNIV-UHFFFAOYSA-N
XLogP-0.59
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]sulfonylacetate
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ethyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate
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methyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate
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ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]sulfonylacetate
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2-[4-[2-(3-ethoxycyclobutyl)acetyl]piperazin-1-yl]propanenitrile
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1-(2-ethoxy-2-oxoethyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
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ethyl 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonylacetate
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ethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate
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1-(2-ethoxy-2-oxoethyl)sulfonyl-4-ethylpiperidine-4-carboxylic acid
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ethyl 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]sulfonylacetate?
The IUPAC name of ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]sulfonylacetate (CID 55202346) is ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]sulfonylacetate?
The canonical SMILES for ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]sulfonylacetate is CCOC(=O)CS(=O)(=O)N1CCN(C(C)C#N)CC1.
What is the InChIKey of ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]sulfonylacetate?
The InChIKey is BWERXHNJAQKNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S/c1-3-18-11(15)9-19(16,17)14-6-4-13(5-7-14)10(2)8-12/h10H,3-7,9H2,1-2H3.
What are the key properties of ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]sulfonylacetate?
ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]sulfonylacetate has a molecular weight of 289.36 g/mol, XLogP of -0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]sulfonylacetate is sourced from PubChem (CID 55202346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).