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

C12H21N3O4S — CID 63341005

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

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

methyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate (PubChem CID 63341005) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate
PubChem CID63341005
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Namemethyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate
SMILESCCCC(C#N)N1CCN(S(=O)(=O)CC(=O)OC)CC1
InChIInChI=1S/C12H21N3O4S/c1-3-4-11(9-13)14-5-7-15(8-6-14)20(17,18)10-12(16)19-2/h11H,3-8,10H2,1-2H3
InChIKeyBJZULDCTEOSKHR-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

Analyze methyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate?
The IUPAC name of methyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate (CID 63341005) is methyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate.
What is the SMILES notation for methyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate?
The canonical SMILES for methyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate is CCCC(C#N)N1CCN(S(=O)(=O)CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate?
The InChIKey is BJZULDCTEOSKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-3-4-11(9-13)14-5-7-15(8-6-14)20(17,18)10-12(16)19-2/h11H,3-8,10H2,1-2H3.
What are the key properties of methyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate?
methyl 2-[4-(1-cyanobutyl)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 methyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate is sourced from PubChem (CID 63341005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).