2-(2-methyl-3-oxopiperazin-1-yl)sulfonylacetonitrile

C7H11N3O3S — CID 63606088

IUPAC2-(2-methyl-3-oxopiperazin-1-yl)sulfonylacetonitrile
SMILESCC1C(=O)NCCN1S(=O)(=O)CC#N
InChIInChI=1S/C7H11N3O3S/c1-6-7(11)9-3-4-10(6)14(12,13)5-2-8/h6H,3-5H2,1H3,(H,9,11)
InChIKeyRQEZJDRYFZUYLA-UHFFFAOYSA-N
MW217.25 g/mol
LogP-1.34
Rot. Bonds2

About 2-(2-methyl-3-oxopiperazin-1-yl)sulfonylacetonitrile

2-(2-methyl-3-oxopiperazin-1-yl)sulfonylacetonitrile (PubChem CID 63606088) has the molecular formula C7H11N3O3S and a molecular weight of 217.25 g/mol. Its IUPAC name is 2-(2-methyl-3-oxopiperazin-1-yl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(2-methyl-3-oxopiperazin-1-yl)sulfonylacetonitrile
PubChem CID63606088
Molecular FormulaC7H11N3O3S
Molecular Weight217.25 g/mol
Exact Mass217.05
IUPAC Name2-(2-methyl-3-oxopiperazin-1-yl)sulfonylacetonitrile
SMILESCC1C(=O)NCCN1S(=O)(=O)CC#N
InChIInChI=1S/C7H11N3O3S/c1-6-7(11)9-3-4-10(6)14(12,13)5-2-8/h6H,3-5H2,1H3,(H,9,11)
InChIKeyRQEZJDRYFZUYLA-UHFFFAOYSA-N
XLogP-1.34
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 5-1.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-oxopiperazin-1-yl)sulfonylacetonitrile?
The IUPAC name of 2-(2-methyl-3-oxopiperazin-1-yl)sulfonylacetonitrile (CID 63606088) is 2-(2-methyl-3-oxopiperazin-1-yl)sulfonylacetonitrile.
What is the SMILES notation for 2-(2-methyl-3-oxopiperazin-1-yl)sulfonylacetonitrile?
The canonical SMILES for 2-(2-methyl-3-oxopiperazin-1-yl)sulfonylacetonitrile is CC1C(=O)NCCN1S(=O)(=O)CC#N.
What is the InChIKey of 2-(2-methyl-3-oxopiperazin-1-yl)sulfonylacetonitrile?
The InChIKey is RQEZJDRYFZUYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3S/c1-6-7(11)9-3-4-10(6)14(12,13)5-2-8/h6H,3-5H2,1H3,(H,9,11).
What are the key properties of 2-(2-methyl-3-oxopiperazin-1-yl)sulfonylacetonitrile?
2-(2-methyl-3-oxopiperazin-1-yl)sulfonylacetonitrile has a molecular weight of 217.25 g/mol, XLogP of -1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-oxopiperazin-1-yl)sulfonylacetonitrile is sourced from PubChem (CID 63606088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).