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

C13H13N3O4S — CID 66062183

IUPAC2-[(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile
SMILESCC1C(=O)NC(=O)CN1S(=O)(=O)Cc1ccccc1C#N
InChIInChI=1S/C13H13N3O4S/c1-9-13(18)15-12(17)7-16(9)21(19,20)8-11-5-3-2-4-10(11)6-14/h2-5,9H,7-8H2,1H3,(H,15,17,18)
InChIKeyAOVLWBNEKZKIQN-UHFFFAOYSA-N
MW307.33 g/mol
LogP-0.27
Rot. Bonds3

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

2-[(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile (PubChem CID 66062183) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-[(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile
PubChem CID66062183
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2-[(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile
SMILESCC1C(=O)NC(=O)CN1S(=O)(=O)Cc1ccccc1C#N
InChIInChI=1S/C13H13N3O4S/c1-9-13(18)15-12(17)7-16(9)21(19,20)8-11-5-3-2-4-10(11)6-14/h2-5,9H,7-8H2,1H3,(H,15,17,18)
InChIKeyAOVLWBNEKZKIQN-UHFFFAOYSA-N
XLogP-0.27
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile 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 2-[(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 2-[(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile (CID 66062183) is 2-[(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 2-[(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 2-[(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile is CC1C(=O)NC(=O)CN1S(=O)(=O)Cc1ccccc1C#N.
What is the InChIKey of 2-[(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile?
The InChIKey is AOVLWBNEKZKIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-9-13(18)15-12(17)7-16(9)21(19,20)8-11-5-3-2-4-10(11)6-14/h2-5,9H,7-8H2,1H3,(H,15,17,18).
What are the key properties of 2-[(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile?
2-[(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile has a molecular weight of 307.33 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 66062183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).