5-[methylsulfonyl(phenyl)methyl]-2-phenylbenzonitrile

C21H17NO2S — CID 174262740

IUPAC5-[methylsulfonyl(phenyl)methyl]-2-phenylbenzonitrile
SMILESCS(=O)(=O)C(c1ccccc1)c1ccc(-c2ccccc2)c(C#N)c1
InChIInChI=1S/C21H17NO2S/c1-25(23,24)21(17-10-6-3-7-11-17)18-12-13-20(19(14-18)15-22)16-8-4-2-5-9-16/h2-14,21H,1H3
InChIKeyLTBOMXCTUCVYHQ-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.36
Rot. Bonds4

About 5-[methylsulfonyl(phenyl)methyl]-2-phenylbenzonitrile

5-[methylsulfonyl(phenyl)methyl]-2-phenylbenzonitrile (PubChem CID 174262740) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 5-[methylsulfonyl(phenyl)methyl]-2-phenylbenzonitrile.

Molecular Properties

Compound Name5-[methylsulfonyl(phenyl)methyl]-2-phenylbenzonitrile
PubChem CID174262740
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name5-[methylsulfonyl(phenyl)methyl]-2-phenylbenzonitrile
SMILESCS(=O)(=O)C(c1ccccc1)c1ccc(-c2ccccc2)c(C#N)c1
InChIInChI=1S/C21H17NO2S/c1-25(23,24)21(17-10-6-3-7-11-17)18-12-13-20(19(14-18)15-22)16-8-4-2-5-9-16/h2-14,21H,1H3
InChIKeyLTBOMXCTUCVYHQ-UHFFFAOYSA-N
XLogP4.36
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[Bis(benzylsulfonyl)methyl]benzonitrile
CID 325647
9-(Ethenylsulfonylmethyl)anthracene
CID 168290216
4-(Naphthalen-1-ylmethylsulfonyl)benzonitrile
CID 121371227
(4-Cyano-2,6-dimethylphenyl)methanesulfonyl chloride
CID 132327682
4-[Fluoromethylsulfonyl(phenyl)methyl]-1,2-dimethylbenzene
CID 162412077
4-[2-(4-Methylphenyl)-1-(trifluoromethylsulfonyl)ethyl]benzonitrile
CID 177851811
4-[(E)-4-phenyl-1-(trifluoromethylsulfonyl)but-3-enyl]benzonitrile
CID 177851821
4-[2-Phenyl-1-(trifluoromethylsulfonyl)ethyl]benzonitrile
CID 177852616
p-Tolyl-benzylsulfon
CID 70523232
4-[[2-(Trifluoromethyl)phenyl]methylsulfonylmethyl]benzonitrile
CID 53516692
1-(2-Fluorophenyl)-2,3-bis(4-fluorophenyl)-4-(methylsulfonylmethyl)benzene
CID 18457089
4-[5-(3,5-Difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-methylbenzonitrile
CID 22745459

Frequently Asked Questions

What is the IUPAC name of 5-[methylsulfonyl(phenyl)methyl]-2-phenylbenzonitrile?
The IUPAC name of 5-[methylsulfonyl(phenyl)methyl]-2-phenylbenzonitrile (CID 174262740) is 5-[methylsulfonyl(phenyl)methyl]-2-phenylbenzonitrile.
What is the SMILES notation for 5-[methylsulfonyl(phenyl)methyl]-2-phenylbenzonitrile?
The canonical SMILES for 5-[methylsulfonyl(phenyl)methyl]-2-phenylbenzonitrile is CS(=O)(=O)C(c1ccccc1)c1ccc(-c2ccccc2)c(C#N)c1.
What is the InChIKey of 5-[methylsulfonyl(phenyl)methyl]-2-phenylbenzonitrile?
The InChIKey is LTBOMXCTUCVYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S/c1-25(23,24)21(17-10-6-3-7-11-17)18-12-13-20(19(14-18)15-22)16-8-4-2-5-9-16/h2-14,21H,1H3.
What are the key properties of 5-[methylsulfonyl(phenyl)methyl]-2-phenylbenzonitrile?
5-[methylsulfonyl(phenyl)methyl]-2-phenylbenzonitrile has a molecular weight of 347.44 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methylsulfonyl(phenyl)methyl]-2-phenylbenzonitrile is sourced from PubChem (CID 174262740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).