2-(benzenesulfonyl)-3-(6-phenoxy-3-pyridinyl)prop-2-enenitrile

C20H14N2O3S — CID 2741335

IUPAC2-(benzenesulfonyl)-3-(6-phenoxy-3-pyridinyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Oc2ccccc2)nc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H14N2O3S/c21-14-19(26(23,24)18-9-5-2-6-10-18)13-16-11-12-20(22-15-16)25-17-7-3-1-4-8-17/h1-13,15H
InChIKeyXCFMKJPREVMSNL-UHFFFAOYSA-N
MW362.41 g/mol
LogP4.21
Rot. Bonds5

About 2-(benzenesulfonyl)-3-(6-phenoxy-3-pyridinyl)prop-2-enenitrile

2-(benzenesulfonyl)-3-(6-phenoxy-3-pyridinyl)prop-2-enenitrile (PubChem CID 2741335) has the molecular formula C20H14N2O3S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-(6-phenoxy-3-pyridinyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-(6-phenoxy-3-pyridinyl)prop-2-enenitrile
PubChem CID2741335
Molecular FormulaC20H14N2O3S
Molecular Weight362.41 g/mol
Exact Mass362.07
IUPAC Name2-(benzenesulfonyl)-3-(6-phenoxy-3-pyridinyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Oc2ccccc2)nc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H14N2O3S/c21-14-19(26(23,24)18-9-5-2-6-10-18)13-16-11-12-20(22-15-16)25-17-7-3-1-4-8-17/h1-13,15H
InChIKeyXCFMKJPREVMSNL-UHFFFAOYSA-N
XLogP4.21
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(benzenesulfonyl)-3-(6-phenoxy-3-pyridinyl)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-(6-phenoxy-3-pyridinyl)prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-(6-phenoxy-3-pyridinyl)prop-2-enenitrile (CID 2741335) is 2-(benzenesulfonyl)-3-(6-phenoxy-3-pyridinyl)prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-(6-phenoxy-3-pyridinyl)prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-(6-phenoxy-3-pyridinyl)prop-2-enenitrile is N#CC(=Cc1ccc(Oc2ccccc2)nc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-(6-phenoxy-3-pyridinyl)prop-2-enenitrile?
The InChIKey is XCFMKJPREVMSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3S/c21-14-19(26(23,24)18-9-5-2-6-10-18)13-16-11-12-20(22-15-16)25-17-7-3-1-4-8-17/h1-13,15H.
What are the key properties of 2-(benzenesulfonyl)-3-(6-phenoxy-3-pyridinyl)prop-2-enenitrile?
2-(benzenesulfonyl)-3-(6-phenoxy-3-pyridinyl)prop-2-enenitrile has a molecular weight of 362.41 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-(6-phenoxy-3-pyridinyl)prop-2-enenitrile is sourced from PubChem (CID 2741335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).