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

C13H23N3O4S — CID 63341049

IUPACethyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate
SMILESCCCC(C#N)N1CCN(S(=O)(=O)CC(=O)OCC)CC1
InChIInChI=1S/C13H23N3O4S/c1-3-5-12(10-14)15-6-8-16(9-7-15)21(18,19)11-13(17)20-4-2/h12H,3-9,11H2,1-2H3
InChIKeyPRGQDKGOJLLQBS-UHFFFAOYSA-N
MW317.41 g/mol
LogP0.19
Rot. Bonds7

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

ethyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate (PubChem CID 63341049) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is ethyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate
PubChem CID63341049
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Nameethyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate
SMILESCCCC(C#N)N1CCN(S(=O)(=O)CC(=O)OCC)CC1
InChIInChI=1S/C13H23N3O4S/c1-3-5-12(10-14)15-6-8-16(9-7-15)21(18,19)11-13(17)20-4-2/h12H,3-9,11H2,1-2H3
InChIKeyPRGQDKGOJLLQBS-UHFFFAOYSA-N
XLogP0.19
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]sulfonylacetate
CID 63341219
methyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate
CID 63341005
ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]sulfonylacetate
CID 55202346
2-(4-methylsulfonylpiperazin-1-yl)pentanenitrile
CID 63341136
2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]pentanenitrile
CID 103521141
2-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)pentanenitrile
CID 63341093
2-[4-(1-cyanobutyl)piperazin-1-yl]pentanoic acid
CID 83041979
ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]pentanoate
CID 83041873
2-[4-(2-methoxyacetyl)piperazin-1-yl]pentanenitrile
CID 63337476
ethyl 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonylacetate
CID 106672320
2-[4-(4-methylpentanoyl)piperazin-1-yl]pentanenitrile
CID 63337433
2-[1-(2-ethoxy-2-oxoethyl)sulfonylpiperidin-4-yl]acetic acid
CID 79609171

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate?
The IUPAC name of ethyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate (CID 63341049) is ethyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate?
The canonical SMILES for ethyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate is CCCC(C#N)N1CCN(S(=O)(=O)CC(=O)OCC)CC1.
What is the InChIKey of ethyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate?
The InChIKey is PRGQDKGOJLLQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-3-5-12(10-14)15-6-8-16(9-7-15)21(18,19)11-13(17)20-4-2/h12H,3-9,11H2,1-2H3.
What are the key properties of ethyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate?
ethyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate has a molecular weight of 317.41 g/mol, XLogP of 0.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate is sourced from PubChem (CID 63341049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).