2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedinitrile

C17H12N2O2S — CID 555611

IUPAC2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedinitrile
SMILESN#CC(C#N)=C(CS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H12N2O2S/c18-11-15(12-19)17(14-7-3-1-4-8-14)13-22(20,21)16-9-5-2-6-10-16/h1-10H,13H2
InChIKeyPTZIKYPPNALEPO-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.96
Rot. Bonds4

About 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedinitrile

2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedinitrile (PubChem CID 555611) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedinitrile
PubChem CID555611
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Name2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedinitrile
SMILESN#CC(C#N)=C(CS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H12N2O2S/c18-11-15(12-19)17(14-7-3-1-4-8-14)13-22(20,21)16-9-5-2-6-10-16/h1-10H,13H2
InChIKeyPTZIKYPPNALEPO-UHFFFAOYSA-N
XLogP2.96
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-3-(4-methylbenzenesulfonyl)prop-2-enenitrile
CID 5353431
Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
Phenyl trans-Styryl Sulfone
CID 736143
Tosylacetonitrile
CID 79776
4-(Methylsulfonyl)benzonitrile
CID 519981
3-((4-Methylphenyl)sulfonyl)-2-propenenitrile
CID 2301
((3-Phenylpropyl)sulfonyl)benzene
CID 97180
Tocris-1744
CID 6604905
4-(Benzenesulfonylmethyl)benzonitrile
CID 9548464
5-Methyl-1,1-dioxo-3-phenyl-1,2,3,4-tetrahydro-1lambda~6~-thiine-2,6-dicarbonitrile
CID 2806103
(Z)-2-(benzenesulfonyl)-3-(4-fluorophenyl)prop-2-enenitrile
CID 1669174
4,4'-Sulfonylbis(benzonitrile)
CID 22963

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedinitrile?
The IUPAC name of 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedinitrile (CID 555611) is 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedinitrile.
What is the SMILES notation for 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedinitrile?
The canonical SMILES for 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedinitrile is N#CC(C#N)=C(CS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedinitrile?
The InChIKey is PTZIKYPPNALEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S/c18-11-15(12-19)17(14-7-3-1-4-8-14)13-22(20,21)16-9-5-2-6-10-16/h1-10H,13H2.
What are the key properties of 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedinitrile?
2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedinitrile has a molecular weight of 308.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedinitrile is sourced from PubChem (CID 555611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).