2-(benzenesulfonylmethyl)-4-methoxybenzonitrile

C15H13NO3S — CID 11808311

IUPAC2-(benzenesulfonylmethyl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C15H13NO3S/c1-19-14-8-7-12(10-16)13(9-14)11-20(17,18)15-5-3-2-4-6-15/h2-9H,11H2,1H3
InChIKeyQFSGKBSNGHZZBT-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.54
Rot. Bonds4

About 2-(benzenesulfonylmethyl)-4-methoxybenzonitrile

2-(benzenesulfonylmethyl)-4-methoxybenzonitrile (PubChem CID 11808311) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-4-methoxybenzonitrile
PubChem CID11808311
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name2-(benzenesulfonylmethyl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C15H13NO3S/c1-19-14-8-7-12(10-16)13(9-14)11-20(17,18)15-5-3-2-4-6-15/h2-9H,11H2,1H3
InChIKeyQFSGKBSNGHZZBT-UHFFFAOYSA-N
XLogP2.54
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzenesulfonylmethyl)-4-methoxybenzaldehyde
CID 10935159
2-[(2-amino-5-methoxyphenyl)sulfonylmethyl]benzonitrile
CID 81201156
2-(aminomethyl)-4-methoxybenzonitrile
CID 22464511
1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane
CID 176977930
3-(benzenesulfonylmethyl)-5-methoxyaniline
CID 81155112
3-(benzenesulfonylmethyl)-N-[(2,5-dimethoxyphenyl)methyl]furan-2-carboxamide
CID 33114149
2-[(4-aminophenyl)sulfonylmethyl]benzonitrile
CID 61367448
2-[(3,4-dimethylphenyl)sulfonylmethyl]benzonitrile
CID 64692198
1-(benzenesulfonylmethyl)-2-(methoxymethyl)benzene
CID 122679524
2-[(2-bromophenyl)methyl-methylamino]-4-methoxybenzonitrile
CID 81299774
N-[(2-cyanophenyl)methylsulfonyl]-2,4-dimethoxybenzamide
CID 51119332
2-(benzenesulfonylmethyl)-4,5-dimethoxybenzaldehyde
CID 102531525

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-4-methoxybenzonitrile?
The IUPAC name of 2-(benzenesulfonylmethyl)-4-methoxybenzonitrile (CID 11808311) is 2-(benzenesulfonylmethyl)-4-methoxybenzonitrile.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-4-methoxybenzonitrile?
The canonical SMILES for 2-(benzenesulfonylmethyl)-4-methoxybenzonitrile is COc1ccc(C#N)c(CS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-4-methoxybenzonitrile?
The InChIKey is QFSGKBSNGHZZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-19-14-8-7-12(10-16)13(9-14)11-20(17,18)15-5-3-2-4-6-15/h2-9H,11H2,1H3.
What are the key properties of 2-(benzenesulfonylmethyl)-4-methoxybenzonitrile?
2-(benzenesulfonylmethyl)-4-methoxybenzonitrile has a molecular weight of 287.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-4-methoxybenzonitrile is sourced from PubChem (CID 11808311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).