2-(4-formylpiperazin-1-yl)sulfonylacetonitrile

C7H11N3O3S — CID 130652130

IUPAC2-(4-formylpiperazin-1-yl)sulfonylacetonitrile
SMILESN#CCS(=O)(=O)N1CCN(C=O)CC1
InChIInChI=1S/C7H11N3O3S/c8-1-6-14(12,13)10-4-2-9(7-11)3-5-10/h7H,2-6H2
InChIKeyOBXFVMGQGQJZEY-UHFFFAOYSA-N
MW217.25 g/mol
LogP-1.39
Rot. Bonds3

About 2-(4-formylpiperazin-1-yl)sulfonylacetonitrile

2-(4-formylpiperazin-1-yl)sulfonylacetonitrile (PubChem CID 130652130) has the molecular formula C7H11N3O3S and a molecular weight of 217.25 g/mol. Its IUPAC name is 2-(4-formylpiperazin-1-yl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(4-formylpiperazin-1-yl)sulfonylacetonitrile
PubChem CID130652130
Molecular FormulaC7H11N3O3S
Molecular Weight217.25 g/mol
Exact Mass217.05
IUPAC Name2-(4-formylpiperazin-1-yl)sulfonylacetonitrile
SMILESN#CCS(=O)(=O)N1CCN(C=O)CC1
InChIInChI=1S/C7H11N3O3S/c8-1-6-14(12,13)10-4-2-9(7-11)3-5-10/h7H,2-6H2
InChIKeyOBXFVMGQGQJZEY-UHFFFAOYSA-N
XLogP-1.39
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 5-1.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-formylpiperazin-1-yl)sulfonylacetonitrile?
The IUPAC name of 2-(4-formylpiperazin-1-yl)sulfonylacetonitrile (CID 130652130) is 2-(4-formylpiperazin-1-yl)sulfonylacetonitrile.
What is the SMILES notation for 2-(4-formylpiperazin-1-yl)sulfonylacetonitrile?
The canonical SMILES for 2-(4-formylpiperazin-1-yl)sulfonylacetonitrile is N#CCS(=O)(=O)N1CCN(C=O)CC1.
What is the InChIKey of 2-(4-formylpiperazin-1-yl)sulfonylacetonitrile?
The InChIKey is OBXFVMGQGQJZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3S/c8-1-6-14(12,13)10-4-2-9(7-11)3-5-10/h7H,2-6H2.
What are the key properties of 2-(4-formylpiperazin-1-yl)sulfonylacetonitrile?
2-(4-formylpiperazin-1-yl)sulfonylacetonitrile has a molecular weight of 217.25 g/mol, XLogP of -1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formylpiperazin-1-yl)sulfonylacetonitrile is sourced from PubChem (CID 130652130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).