4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzonitrile

C17H11NO3S — CID 11688142

IUPAC4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzonitrile
SMILESCS(=O)(=O)c1ccc(C#CC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H11NO3S/c1-22(20,21)16-9-4-13(5-10-16)6-11-17(19)15-7-2-14(12-18)3-8-15/h2-5,7-10H,1H3
InChIKeySOAPFIVAYXWGKD-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.20
Rot. Bonds2

About 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzonitrile

4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzonitrile (PubChem CID 11688142) has the molecular formula C17H11NO3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzonitrile
PubChem CID11688142
Molecular FormulaC17H11NO3S
Molecular Weight309.35 g/mol
Exact Mass309.05
IUPAC Name4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzonitrile
SMILESCS(=O)(=O)c1ccc(C#CC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H11NO3S/c1-22(20,21)16-9-4-13(5-10-16)6-11-17(19)15-7-2-14(12-18)3-8-15/h2-5,7-10H,1H3
InChIKeySOAPFIVAYXWGKD-UHFFFAOYSA-N
XLogP2.20
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzonitrile 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

4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile
CID 71317688
1-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
CID 11659658
3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-yn-1-one
CID 116825517
4-[3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile
CID 130303723
4-cyano-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 26468106
4-cyano-N-methylsulfonylbenzamide
CID 47232721
N-(4-cyanophenyl)-2-(4-methylsulfonylphenyl)acetamide
CID 110771370
1-(4-methoxynaphthalen-1-yl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
CID 11523431
4-cyano-N-[2-(methanesulfonamido)-2-methylpropyl]benzamide
CID 63866133
4-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylbenzonitrile
CID 53330652
4-cyano-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 26540985
2-amino-1-(4-methylsulfonylphenyl)ethanone
CID 2763582

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzonitrile?
The IUPAC name of 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzonitrile (CID 11688142) is 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzonitrile.
What is the SMILES notation for 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzonitrile?
The canonical SMILES for 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzonitrile is CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzonitrile?
The InChIKey is SOAPFIVAYXWGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO3S/c1-22(20,21)16-9-4-13(5-10-16)6-11-17(19)15-7-2-14(12-18)3-8-15/h2-5,7-10H,1H3.
What are the key properties of 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzonitrile?
4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzonitrile has a molecular weight of 309.35 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylsulfonylphenyl)prop-2-ynoyl]benzonitrile is sourced from PubChem (CID 11688142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).