2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enenitrile

C11H12N2O2S — CID 4210121

IUPAC2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)C=C(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12N2O2S/c1-13(2)9-11(8-12)16(14,15)10-6-4-3-5-7-10/h3-7,9H,1-2H3
InChIKeyWGGILLZYBNAKKM-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.39
Rot. Bonds3

About 2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enenitrile

2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enenitrile (PubChem CID 4210121) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enenitrile
PubChem CID4210121
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)C=C(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12N2O2S/c1-13(2)9-11(8-12)16(14,15)10-6-4-3-5-7-10/h3-7,9H,1-2H3
InChIKeyWGGILLZYBNAKKM-UHFFFAOYSA-N
XLogP1.39
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enenitrile 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-(benzenesulfonyl)-3-(dimethylamino)prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enenitrile (CID 4210121) is 2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enenitrile is CN(C)C=C(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enenitrile?
The InChIKey is WGGILLZYBNAKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-13(2)9-11(8-12)16(14,15)10-6-4-3-5-7-10/h3-7,9H,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enenitrile?
2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enenitrile has a molecular weight of 236.30 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-(benzenesulfonyl)-3-(dimethylamino)prop-2-enenitrile is sourced from PubChem (CID 4210121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).