4-(benzenesulfonyl)-2-phenylbutanenitrile

C16H15NO2S — CID 3038776

IUPAC4-(benzenesulfonyl)-2-phenylbutanenitrile
SMILESN#CC(CCS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15NO2S/c17-13-15(14-7-3-1-4-8-14)11-12-20(18,19)16-9-5-2-6-10-16/h1-10,15H,11-12H2
InChIKeyVWVXUOFEHOYMIQ-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.16
Rot. Bonds5

About 4-(benzenesulfonyl)-2-phenylbutanenitrile

4-(benzenesulfonyl)-2-phenylbutanenitrile (PubChem CID 3038776) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2-phenylbutanenitrile.

Molecular Properties

Compound Name4-(benzenesulfonyl)-2-phenylbutanenitrile
PubChem CID3038776
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name4-(benzenesulfonyl)-2-phenylbutanenitrile
SMILESN#CC(CCS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15NO2S/c17-13-15(14-7-3-1-4-8-14)11-12-20(18,19)16-9-5-2-6-10-16/h1-10,15H,11-12H2
InChIKeyVWVXUOFEHOYMIQ-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-2-phenylbutanenitrile?
The IUPAC name of 4-(benzenesulfonyl)-2-phenylbutanenitrile (CID 3038776) is 4-(benzenesulfonyl)-2-phenylbutanenitrile.
What is the SMILES notation for 4-(benzenesulfonyl)-2-phenylbutanenitrile?
The canonical SMILES for 4-(benzenesulfonyl)-2-phenylbutanenitrile is N#CC(CCS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-2-phenylbutanenitrile?
The InChIKey is VWVXUOFEHOYMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c17-13-15(14-7-3-1-4-8-14)11-12-20(18,19)16-9-5-2-6-10-16/h1-10,15H,11-12H2.
What are the key properties of 4-(benzenesulfonyl)-2-phenylbutanenitrile?
4-(benzenesulfonyl)-2-phenylbutanenitrile has a molecular weight of 285.37 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-2-phenylbutanenitrile is sourced from PubChem (CID 3038776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).