ethyl 3-[4-(cyanomethyl)piperazin-1-yl]sulfonylpropanoate

C11H19N3O4S — CID 55201189

IUPACethyl 3-[4-(cyanomethyl)piperazin-1-yl]sulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)N1CCN(CC#N)CC1
InChIInChI=1S/C11H19N3O4S/c1-2-18-11(15)3-10-19(16,17)14-8-6-13(5-4-12)7-9-14/h2-3,5-10H2,1H3
InChIKeyYPKKRDGVIRPSRZ-UHFFFAOYSA-N
MW289.36 g/mol
LogP-0.59
Rot. Bonds6

About ethyl 3-[4-(cyanomethyl)piperazin-1-yl]sulfonylpropanoate

ethyl 3-[4-(cyanomethyl)piperazin-1-yl]sulfonylpropanoate (PubChem CID 55201189) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is ethyl 3-[4-(cyanomethyl)piperazin-1-yl]sulfonylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(cyanomethyl)piperazin-1-yl]sulfonylpropanoate
PubChem CID55201189
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Nameethyl 3-[4-(cyanomethyl)piperazin-1-yl]sulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)N1CCN(CC#N)CC1
InChIInChI=1S/C11H19N3O4S/c1-2-18-11(15)3-10-19(16,17)14-8-6-13(5-4-12)7-9-14/h2-3,5-10H2,1H3
InChIKeyYPKKRDGVIRPSRZ-UHFFFAOYSA-N
XLogP-0.59
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(cyanomethyl)piperazin-1-yl]sulfonylpropanoate?
The IUPAC name of ethyl 3-[4-(cyanomethyl)piperazin-1-yl]sulfonylpropanoate (CID 55201189) is ethyl 3-[4-(cyanomethyl)piperazin-1-yl]sulfonylpropanoate.
What is the SMILES notation for ethyl 3-[4-(cyanomethyl)piperazin-1-yl]sulfonylpropanoate?
The canonical SMILES for ethyl 3-[4-(cyanomethyl)piperazin-1-yl]sulfonylpropanoate is CCOC(=O)CCS(=O)(=O)N1CCN(CC#N)CC1.
What is the InChIKey of ethyl 3-[4-(cyanomethyl)piperazin-1-yl]sulfonylpropanoate?
The InChIKey is YPKKRDGVIRPSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S/c1-2-18-11(15)3-10-19(16,17)14-8-6-13(5-4-12)7-9-14/h2-3,5-10H2,1H3.
What are the key properties of ethyl 3-[4-(cyanomethyl)piperazin-1-yl]sulfonylpropanoate?
ethyl 3-[4-(cyanomethyl)piperazin-1-yl]sulfonylpropanoate has a molecular weight of 289.36 g/mol, XLogP of -0.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(cyanomethyl)piperazin-1-yl]sulfonylpropanoate is sourced from PubChem (CID 55201189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).