4-methoxy-3-[4-[(methylsulfonimidoyl)methyl]phenyl]benzonitrile

C16H16N2O2S — CID 167883574

IUPAC4-methoxy-3-[4-[(methylsulfonimidoyl)methyl]phenyl]benzonitrile
SMILES[H]N=S(C)(=O)Cc1ccc(-c2cc(C#N)ccc2OC)cc1
InChIInChI=1S/C16H16N2O2S/c1-20-16-8-5-13(10-17)9-15(16)14-6-3-12(4-7-14)11-21(2,18)19/h3-9,18H,11H2,1-2H3
InChIKeyPMDFDKROOXGIGC-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.41
Rot. Bonds4

About 4-methoxy-3-[4-[(methylsulfonimidoyl)methyl]phenyl]benzonitrile

4-methoxy-3-[4-[(methylsulfonimidoyl)methyl]phenyl]benzonitrile (PubChem CID 167883574) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-methoxy-3-[4-[(methylsulfonimidoyl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-[4-[(methylsulfonimidoyl)methyl]phenyl]benzonitrile
PubChem CID167883574
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name4-methoxy-3-[4-[(methylsulfonimidoyl)methyl]phenyl]benzonitrile
SMILES[H]N=S(C)(=O)Cc1ccc(-c2cc(C#N)ccc2OC)cc1
InChIInChI=1S/C16H16N2O2S/c1-20-16-8-5-13(10-17)9-15(16)14-6-3-12(4-7-14)11-21(2,18)19/h3-9,18H,11H2,1-2H3
InChIKeyPMDFDKROOXGIGC-UHFFFAOYSA-N
XLogP3.41
TPSA73.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile
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4-[2-[4-(2-methoxyphenyl)phenyl]ethyl]benzonitrile
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4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
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4-methoxy-3-[4-(5-oxopyrrolidin-3-yl)phenyl]benzonitrile
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3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile
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N-[4-(5-cyano-2-methoxyphenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 134812586
4-methoxy-3-[(E)-2-methylsulfonylethenyl]benzonitrile
CID 154720947
[5-[4-(4-cyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 89362140
3-[3-(ethylaminomethyl)-4-fluorophenyl]-4-methoxybenzonitrile
CID 106951097
5-(4-cyanophenyl)-2-methoxybenzenesulfonyl chloride
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4-(3,4-dimethoxyphenyl)benzonitrile
CID 11195791

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[4-[(methylsulfonimidoyl)methyl]phenyl]benzonitrile?
The IUPAC name of 4-methoxy-3-[4-[(methylsulfonimidoyl)methyl]phenyl]benzonitrile (CID 167883574) is 4-methoxy-3-[4-[(methylsulfonimidoyl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 4-methoxy-3-[4-[(methylsulfonimidoyl)methyl]phenyl]benzonitrile?
The canonical SMILES for 4-methoxy-3-[4-[(methylsulfonimidoyl)methyl]phenyl]benzonitrile is [H]N=S(C)(=O)Cc1ccc(-c2cc(C#N)ccc2OC)cc1.
What is the InChIKey of 4-methoxy-3-[4-[(methylsulfonimidoyl)methyl]phenyl]benzonitrile?
The InChIKey is PMDFDKROOXGIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-20-16-8-5-13(10-17)9-15(16)14-6-3-12(4-7-14)11-21(2,18)19/h3-9,18H,11H2,1-2H3.
What are the key properties of 4-methoxy-3-[4-[(methylsulfonimidoyl)methyl]phenyl]benzonitrile?
4-methoxy-3-[4-[(methylsulfonimidoyl)methyl]phenyl]benzonitrile has a molecular weight of 300.38 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[4-[(methylsulfonimidoyl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 167883574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).