2-(benzenesulfonyl)-2-benzyl-3-phenylpropanenitrile

C22H19NO2S — CID 134094764

IUPAC2-(benzenesulfonyl)-2-benzyl-3-phenylpropanenitrile
SMILESN#CC(Cc1ccccc1)(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H19NO2S/c23-18-22(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)26(24,25)21-14-8-3-9-15-21/h1-15H,16-17H2
InChIKeyQBDURKYRVRTOGP-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.21
Rot. Bonds6

About 2-(benzenesulfonyl)-2-benzyl-3-phenylpropanenitrile

2-(benzenesulfonyl)-2-benzyl-3-phenylpropanenitrile (PubChem CID 134094764) has the molecular formula C22H19NO2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-benzyl-3-phenylpropanenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-benzyl-3-phenylpropanenitrile
PubChem CID134094764
Molecular FormulaC22H19NO2S
Molecular Weight361.47 g/mol
Exact Mass361.11
IUPAC Name2-(benzenesulfonyl)-2-benzyl-3-phenylpropanenitrile
SMILESN#CC(Cc1ccccc1)(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H19NO2S/c23-18-22(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)26(24,25)21-14-8-3-9-15-21/h1-15H,16-17H2
InChIKeyQBDURKYRVRTOGP-UHFFFAOYSA-N
XLogP4.21
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(benzenesulfonyl)-2-benzyl-3-phenylpropanenitrile 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)-2-benzyl-3-phenylpropanenitrile?
The IUPAC name of 2-(benzenesulfonyl)-2-benzyl-3-phenylpropanenitrile (CID 134094764) is 2-(benzenesulfonyl)-2-benzyl-3-phenylpropanenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-2-benzyl-3-phenylpropanenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-2-benzyl-3-phenylpropanenitrile is N#CC(Cc1ccccc1)(Cc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-benzyl-3-phenylpropanenitrile?
The InChIKey is QBDURKYRVRTOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2S/c23-18-22(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)26(24,25)21-14-8-3-9-15-21/h1-15H,16-17H2.
What are the key properties of 2-(benzenesulfonyl)-2-benzyl-3-phenylpropanenitrile?
2-(benzenesulfonyl)-2-benzyl-3-phenylpropanenitrile has a molecular weight of 361.47 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-benzyl-3-phenylpropanenitrile is sourced from PubChem (CID 134094764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).