2-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile

C12H11N3O4S — CID 66084595

IUPAC2-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile
SMILESN#Cc1ccccc1CS(=O)(=O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C12H11N3O4S/c13-5-9-3-1-2-4-10(9)8-20(18,19)15-6-11(16)14-12(17)7-15/h1-4H,6-8H2,(H,14,16,17)
InChIKeyZASOMXJSTIAEJZ-UHFFFAOYSA-N
MW293.30 g/mol
LogP-0.65
Rot. Bonds3

About 2-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile

2-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile (PubChem CID 66084595) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile
PubChem CID66084595
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name2-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile
SMILESN#Cc1ccccc1CS(=O)(=O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C12H11N3O4S/c13-5-9-3-1-2-4-10(9)8-20(18,19)15-6-11(16)14-12(17)7-15/h1-4H,6-8H2,(H,14,16,17)
InChIKeyZASOMXJSTIAEJZ-UHFFFAOYSA-N
XLogP-0.65
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 66062183
2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile
CID 103947033
1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile
CID 103990260
2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 65449385
2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
CID 104976491
2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 43586145
2-[(4-hydroxy-4-methylazepan-1-yl)sulfonylmethyl]benzonitrile
CID 107404576
2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115300309
2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834550
2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 115752985
2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 63620460
2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 43430409

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 2-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile (CID 66084595) is 2-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 2-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 2-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile is N#Cc1ccccc1CS(=O)(=O)N1CC(=O)NC(=O)C1.
What is the InChIKey of 2-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile?
The InChIKey is ZASOMXJSTIAEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c13-5-9-3-1-2-4-10(9)8-20(18,19)15-6-11(16)14-12(17)7-15/h1-4H,6-8H2,(H,14,16,17).
What are the key properties of 2-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile?
2-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile has a molecular weight of 293.30 g/mol, XLogP of -0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 66084595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).