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

C12H21N3O4S — CID 63341219

IUPACethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)N1CCN(C(C#N)CC)CC1
InChIInChI=1S/C12H21N3O4S/c1-3-11(9-13)14-5-7-15(8-6-14)20(17,18)10-12(16)19-4-2/h11H,3-8,10H2,1-2H3
InChIKeyUHTVEYLPLOVRIQ-UHFFFAOYSA-N
MW303.38 g/mol
LogP-0.20
Rot. Bonds6

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

ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]sulfonylacetate (PubChem CID 63341219) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]sulfonylacetate
PubChem CID63341219
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Nameethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)N1CCN(C(C#N)CC)CC1
InChIInChI=1S/C12H21N3O4S/c1-3-11(9-13)14-5-7-15(8-6-14)20(17,18)10-12(16)19-4-2/h11H,3-8,10H2,1-2H3
InChIKeyUHTVEYLPLOVRIQ-UHFFFAOYSA-N
XLogP-0.20
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate
CID 63341049
ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]sulfonylacetate
CID 55202346
methyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate
CID 63341005
ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]pentanoate
CID 83041873
propan-2-yl 2-[4-(1-cyanopropyl)piperazin-1-yl]acetate
CID 63339566
ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]sulfonylacetate
CID 63341432
1-(2-ethoxy-2-oxoethyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 55177374
ethyl 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonylacetate
CID 106672320
ethyl 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)acetate
CID 78931811
1-(2-ethoxy-2-oxoethyl)sulfonyl-4-ethylpiperidine-4-carboxylic acid
CID 63125440
2-[1-(2-ethoxy-2-oxoethyl)sulfonylpiperidin-4-yl]acetic acid
CID 79609171
4-(1-cyanopropyl)-N-(2-methoxyethyl)piperazine-1-sulfonamide
CID 114815136

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]sulfonylacetate?
The IUPAC name of ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]sulfonylacetate (CID 63341219) is ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]sulfonylacetate?
The canonical SMILES for ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]sulfonylacetate is CCOC(=O)CS(=O)(=O)N1CCN(C(C#N)CC)CC1.
What is the InChIKey of ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]sulfonylacetate?
The InChIKey is UHTVEYLPLOVRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-3-11(9-13)14-5-7-15(8-6-14)20(17,18)10-12(16)19-4-2/h11H,3-8,10H2,1-2H3.
What are the key properties of ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]sulfonylacetate?
ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]sulfonylacetate has a molecular weight of 303.38 g/mol, XLogP of -0.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]sulfonylacetate is sourced from PubChem (CID 63341219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).