3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile

C16H15NO2S — CID 60731180

IUPAC3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile
SMILESCc1ccc(C)c(S(=O)(=O)Cc2cccc(C#N)c2)c1
InChIInChI=1S/C16H15NO2S/c1-12-6-7-13(2)16(8-12)20(18,19)11-15-5-3-4-14(9-15)10-17/h3-9H,11H2,1-2H3
InChIKeyJKNHNANYOQDSOK-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.15
Rot. Bonds3

About 3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile

3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile (PubChem CID 60731180) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile
PubChem CID60731180
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile
SMILESCc1ccc(C)c(S(=O)(=O)Cc2cccc(C#N)c2)c1
InChIInChI=1S/C16H15NO2S/c1-12-6-7-13(2)16(8-12)20(18,19)11-15-5-3-4-14(9-15)10-17/h3-9H,11H2,1-2H3
InChIKeyJKNHNANYOQDSOK-UHFFFAOYSA-N
XLogP3.15
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile
CID 81190191
3-[(2-amino-3-methylphenyl)sulfonylmethyl]benzonitrile
CID 81188599
N-(3-cyanophenyl)-2,5-dimethylbenzenesulfonamide
CID 2098329
3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile
CID 82834024
3-[(2-nitrophenyl)sulfonylmethyl]benzonitrile
CID 64692642
3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile
CID 81192280
4-[(2,5-dimethylphenyl)sulfonylmethyl]pyridine
CID 91652487
3-[(4-aminophenyl)sulfonylmethyl]benzonitrile
CID 61367834
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile
CID 28548098
3-(thiophen-2-ylsulfonylmethyl)benzonitrile
CID 2819655
3-[2-(3-methylphenoxy)ethylsulfonylmethyl]benzonitrile
CID 94805069

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile?
The IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile (CID 60731180) is 3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile is Cc1ccc(C)c(S(=O)(=O)Cc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile?
The InChIKey is JKNHNANYOQDSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-12-6-7-13(2)16(8-12)20(18,19)11-15-5-3-4-14(9-15)10-17/h3-9H,11H2,1-2H3.
What are the key properties of 3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile?
3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile has a molecular weight of 285.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 60731180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).