2-[(Z)-2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-enylidene]propanedinitrile

C20H16N2O3S — CID 15365470

IUPAC2-[(Z)-2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-enylidene]propanedinitrile
SMILESCCO/C=C(/C(=C(C#N)C#N)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H16N2O3S/c1-2-25-15-19(26(23,24)18-11-7-4-8-12-18)20(17(13-21)14-22)16-9-5-3-6-10-16/h3-12,15H,2H2,1H3/b19-15-
InChIKeyYAJSYWANCZAPMJ-CYVLTUHYSA-N
MW364.43 g/mol
LogP3.84
Rot. Bonds6

About 2-[(Z)-2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-enylidene]propanedinitrile

2-[(Z)-2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-enylidene]propanedinitrile (PubChem CID 15365470) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-[(Z)-2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(Z)-2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-enylidene]propanedinitrile
PubChem CID15365470
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name2-[(Z)-2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-enylidene]propanedinitrile
SMILESCCO/C=C(/C(=C(C#N)C#N)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H16N2O3S/c1-2-25-15-19(26(23,24)18-11-7-4-8-12-18)20(17(13-21)14-22)16-9-5-3-6-10-16/h3-12,15H,2H2,1H3/b19-15-
InChIKeyYAJSYWANCZAPMJ-CYVLTUHYSA-N
XLogP3.84
TPSA90.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(Z)-2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-enylidene]propanedinitrile 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-[(Z)-2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(Z)-2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-enylidene]propanedinitrile (CID 15365470) is 2-[(Z)-2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(Z)-2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(Z)-2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-enylidene]propanedinitrile is CCO/C=C(/C(=C(C#N)C#N)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[(Z)-2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-enylidene]propanedinitrile?
The InChIKey is YAJSYWANCZAPMJ-CYVLTUHYSA-N. The full InChI is InChI=1S/C20H16N2O3S/c1-2-25-15-19(26(23,24)18-11-7-4-8-12-18)20(17(13-21)14-22)16-9-5-3-6-10-16/h3-12,15H,2H2,1H3/b19-15-.
What are the key properties of 2-[(Z)-2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-enylidene]propanedinitrile?
2-[(Z)-2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-enylidene]propanedinitrile has a molecular weight of 364.43 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-enylidene]propanedinitrile is sourced from PubChem (CID 15365470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).