2-[(3,4-dimethylphenyl)sulfonylmethyl]benzonitrile

C16H15NO2S — CID 64692198

IUPAC2-[(3,4-dimethylphenyl)sulfonylmethyl]benzonitrile
SMILESCc1ccc(S(=O)(=O)Cc2ccccc2C#N)cc1C
InChIInChI=1S/C16H15NO2S/c1-12-7-8-16(9-13(12)2)20(18,19)11-15-6-4-3-5-14(15)10-17/h3-9H,11H2,1-2H3
InChIKeyGMPGDMUVLPVYQX-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.15
Rot. Bonds3

About 2-[(3,4-dimethylphenyl)sulfonylmethyl]benzonitrile

2-[(3,4-dimethylphenyl)sulfonylmethyl]benzonitrile (PubChem CID 64692198) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)sulfonylmethyl]benzonitrile
PubChem CID64692198
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name2-[(3,4-dimethylphenyl)sulfonylmethyl]benzonitrile
SMILESCc1ccc(S(=O)(=O)Cc2ccccc2C#N)cc1C
InChIInChI=1S/C16H15NO2S/c1-12-7-8-16(9-13(12)2)20(18,19)11-15-6-4-3-5-14(15)10-17/h3-9H,11H2,1-2H3
InChIKeyGMPGDMUVLPVYQX-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

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2-[(2-amino-4-methylphenyl)sulfonylmethyl]benzonitrile
CID 81180802
(2-cyanophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 7569153
3-[(2-cyanophenyl)methylamino]-4-methylbenzenesulfonamide
CID 107935920
2-(benzenesulfonylmethyl)-4-methoxybenzonitrile
CID 11808311
3-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-carboxylic acid
CID 43153115
2-[2-(3,4-dimethylphenyl)sulfonylethyl]aniline
CID 62495421
[4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-methylphenyl]methanamine
CID 114486133
2-[(2-amino-5-methoxyphenyl)sulfonylmethyl]benzonitrile
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2-(butan-2-ylsulfonylmethyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)sulfonylmethyl]benzonitrile?
The IUPAC name of 2-[(3,4-dimethylphenyl)sulfonylmethyl]benzonitrile (CID 64692198) is 2-[(3,4-dimethylphenyl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 2-[(3,4-dimethylphenyl)sulfonylmethyl]benzonitrile is Cc1ccc(S(=O)(=O)Cc2ccccc2C#N)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)sulfonylmethyl]benzonitrile?
The InChIKey is GMPGDMUVLPVYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-12-7-8-16(9-13(12)2)20(18,19)11-15-6-4-3-5-14(15)10-17/h3-9H,11H2,1-2H3.
What are the key properties of 2-[(3,4-dimethylphenyl)sulfonylmethyl]benzonitrile?
2-[(3,4-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 2-[(3,4-dimethylphenyl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 64692198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).