(E)-3-(2-chlorophenyl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile

C15H9Cl2NO2S — CID 734793

IUPAC(E)-3-(2-chlorophenyl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H9Cl2NO2S/c16-12-5-7-13(8-6-12)21(19,20)14(10-18)9-11-3-1-2-4-15(11)17/h1-9H/b14-9+
InChIKeyQTMBRKOTGPOWPS-NTEUORMPSA-N
MW338.22 g/mol
LogP4.33
Rot. Bonds3

About (E)-3-(2-chlorophenyl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile

(E)-3-(2-chlorophenyl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile (PubChem CID 734793) has the molecular formula C15H9Cl2NO2S and a molecular weight of 338.22 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
PubChem CID734793
Molecular FormulaC15H9Cl2NO2S
Molecular Weight338.22 g/mol
Exact Mass336.97
IUPAC Name(E)-3-(2-chlorophenyl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H9Cl2NO2S/c16-12-5-7-13(8-6-12)21(19,20)14(10-18)9-11-3-1-2-4-15(11)17/h1-9H/b14-9+
InChIKeyQTMBRKOTGPOWPS-NTEUORMPSA-N
XLogP4.33
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(2-chlorophenyl)-2-(4-chlorophenyl)sulfonylprop-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 (E)-3-(2-chlorophenyl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(2-chlorophenyl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile (CID 734793) is (E)-3-(2-chlorophenyl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(2-chlorophenyl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile is N#C/C(=C\c1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The InChIKey is QTMBRKOTGPOWPS-NTEUORMPSA-N. The full InChI is InChI=1S/C15H9Cl2NO2S/c16-12-5-7-13(8-6-12)21(19,20)14(10-18)9-11-3-1-2-4-15(11)17/h1-9H/b14-9+.
What are the key properties of (E)-3-(2-chlorophenyl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
(E)-3-(2-chlorophenyl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile has a molecular weight of 338.22 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 734793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).