2-(benzenesulfonyl)-4-phenylbutanenitrile

C16H15NO2S — CID 14942023

IUPAC2-(benzenesulfonyl)-4-phenylbutanenitrile
SMILESN#CC(CCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO2S/c17-13-16(12-11-14-7-3-1-4-8-14)20(18,19)15-9-5-2-6-10-15/h1-10,16H,11-12H2
InChIKeyYRTIXIFAXMESIC-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.99
Rot. Bonds5

About 2-(benzenesulfonyl)-4-phenylbutanenitrile

2-(benzenesulfonyl)-4-phenylbutanenitrile (PubChem CID 14942023) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4-phenylbutanenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-4-phenylbutanenitrile
PubChem CID14942023
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name2-(benzenesulfonyl)-4-phenylbutanenitrile
SMILESN#CC(CCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO2S/c17-13-16(12-11-14-7-3-1-4-8-14)20(18,19)15-9-5-2-6-10-15/h1-10,16H,11-12H2
InChIKeyYRTIXIFAXMESIC-UHFFFAOYSA-N
XLogP2.99
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzenesulfonyl)hex-5-enenitrile
CID 10263483
2-(benzenesulfonyl)hept-6-enenitrile
CID 10243798
1-(benzenesulfonyl)-3-phenylpropan-1-amine;hydrobromide
CID 19070477
[3-(benzenesulfonyl)-3-phenylpropyl]benzene
CID 174743657
2-(benzenesulfonyl)-5-(oxiran-2-yl)pentanenitrile
CID 10445565
[1-(benzenesulfonyl)-3-phenylpropoxy]-trimethylsilane
CID 10980970
2-amino-4-phenylbutanenitrile
CID 11159479
2-(benzenesulfonyl)propanedinitrile;propanedinitrile
CID 91131130
ethyl 2-(benzenesulfonyl)-4-phenylbutanoate
CID 102448987
2-(benzenesulfonyl)-10-phenyldecanoic acid
CID 23047834
2-(2-phenylethyl)but-3-enenitrile
CID 172991765
[(1S)-1-cyano-3-phenylpropyl] N,N-dimethylcarbamate
CID 56964806

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-4-phenylbutanenitrile?
The IUPAC name of 2-(benzenesulfonyl)-4-phenylbutanenitrile (CID 14942023) is 2-(benzenesulfonyl)-4-phenylbutanenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-4-phenylbutanenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-4-phenylbutanenitrile is N#CC(CCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-4-phenylbutanenitrile?
The InChIKey is YRTIXIFAXMESIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c17-13-16(12-11-14-7-3-1-4-8-14)20(18,19)15-9-5-2-6-10-15/h1-10,16H,11-12H2.
What are the key properties of 2-(benzenesulfonyl)-4-phenylbutanenitrile?
2-(benzenesulfonyl)-4-phenylbutanenitrile has a molecular weight of 285.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-4-phenylbutanenitrile is sourced from PubChem (CID 14942023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).