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

C18H15N3O2S — CID 130430517

IUPAC4-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile
SMILESCS(=O)(=O)Cc1cc2c(c(-c3ccc(C#N)cc3)c1)CN(C#N)C2
InChIInChI=1S/C18H15N3O2S/c1-24(22,23)11-14-6-16-9-21(12-20)10-18(16)17(7-14)15-4-2-13(8-19)3-5-15/h2-7H,9-11H2,1H3
InChIKeyLFPMQUVMMCQKJT-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.57
Rot. Bonds3

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

4-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile (PubChem CID 130430517) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile.

Molecular Properties

Compound Name4-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile
PubChem CID130430517
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name4-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile
SMILESCS(=O)(=O)Cc1cc2c(c(-c3ccc(C#N)cc3)c1)CN(C#N)C2
InChIInChI=1S/C18H15N3O2S/c1-24(22,23)11-14-6-16-9-21(12-20)10-18(16)17(7-14)15-4-2-13(8-19)3-5-15/h2-7H,9-11H2,1H3
InChIKeyLFPMQUVMMCQKJT-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile?
The IUPAC name of 4-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile (CID 130430517) is 4-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile.
What is the SMILES notation for 4-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile?
The canonical SMILES for 4-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile is CS(=O)(=O)Cc1cc2c(c(-c3ccc(C#N)cc3)c1)CN(C#N)C2.
What is the InChIKey of 4-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile?
The InChIKey is LFPMQUVMMCQKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-24(22,23)11-14-6-16-9-21(12-20)10-18(16)17(7-14)15-4-2-13(8-19)3-5-15/h2-7H,9-11H2,1H3.
What are the key properties of 4-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile?
4-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile has a molecular weight of 337.40 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile is sourced from PubChem (CID 130430517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).