1-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile

C18H15N3O2S — CID 175750372

IUPAC1-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile
SMILESCS(=O)(=O)Cc1ccc2c(c1)C(c1ccc(C#N)cc1)N(C#N)C2
InChIInChI=1S/C18H15N3O2S/c1-24(22,23)11-14-4-7-16-10-21(12-20)18(17(16)8-14)15-5-2-13(9-19)3-6-15/h2-8,18H,10-11H2,1H3
InChIKeyYVPCESNSWUMDND-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.49
Rot. Bonds3

About 1-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile

1-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile (PubChem CID 175750372) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile.

Molecular Properties

Compound Name1-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile
PubChem CID175750372
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name1-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile
SMILESCS(=O)(=O)Cc1ccc2c(c1)C(c1ccc(C#N)cc1)N(C#N)C2
InChIInChI=1S/C18H15N3O2S/c1-24(22,23)11-14-4-7-16-10-21(12-20)18(17(16)8-14)15-5-2-13(9-19)3-6-15/h2-8,18H,10-11H2,1H3
InChIKeyYVPCESNSWUMDND-UHFFFAOYSA-N
XLogP2.49
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

4-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile
CID 130430517
4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 54906284
(2S,3S)-3-(4-cyanophenyl)-2-methyl-2,3-dihydro-1H-indene-5-carbonitrile
CID 71187619
4-[15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-8-yl]benzonitrile
CID 118863179
1-(4-cyanophenyl)-N-[4-(methylamino)cyclohexyl]methanesulfonamide
CID 79117976
4-[(2-amino-2-methylpropyl)sulfonylmethyl]benzonitrile
CID 81188216
4-(1-sulfanylethylsulfonylmethyl)benzonitrile
CID 167244875
4-[(4-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63845877
4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]benzonitrile
CID 59158792
1-(4-cyanophenyl)-N-[2-(cyclopropylamino)ethyl]methanesulfonamide
CID 62664800
4-[(2-ethylsulfonylethylamino)methyl]benzonitrile
CID 54936703
4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonylmethyl]benzonitrile
CID 41037225

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile?
The IUPAC name of 1-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile (CID 175750372) is 1-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile.
What is the SMILES notation for 1-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile?
The canonical SMILES for 1-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile is CS(=O)(=O)Cc1ccc2c(c1)C(c1ccc(C#N)cc1)N(C#N)C2.
What is the InChIKey of 1-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile?
The InChIKey is YVPCESNSWUMDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-24(22,23)11-14-4-7-16-10-21(12-20)18(17(16)8-14)15-5-2-13(9-19)3-6-15/h2-8,18H,10-11H2,1H3.
What are the key properties of 1-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile?
1-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile has a molecular weight of 337.40 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile is sourced from PubChem (CID 175750372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).