6-(2-methylsulfonylethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile

C18H18N2O2S — CID 130430543

IUPAC6-(2-methylsulfonylethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile
SMILESCS(=O)(=O)CCc1cc2c(c(-c3ccccc3)c1)CN(C#N)C2
InChIInChI=1S/C18H18N2O2S/c1-23(21,22)8-7-14-9-16-11-20(13-19)12-18(16)17(10-14)15-5-3-2-4-6-15/h2-6,9-10H,7-8,11-12H2,1H3
InChIKeySBPHBHMZFRJESB-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.74
Rot. Bonds4

About 6-(2-methylsulfonylethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile

6-(2-methylsulfonylethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile (PubChem CID 130430543) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 6-(2-methylsulfonylethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile.

Molecular Properties

Compound Name6-(2-methylsulfonylethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile
PubChem CID130430543
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name6-(2-methylsulfonylethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile
SMILESCS(=O)(=O)CCc1cc2c(c(-c3ccccc3)c1)CN(C#N)C2
InChIInChI=1S/C18H18N2O2S/c1-23(21,22)8-7-14-9-16-11-20(13-19)12-18(16)17(10-14)15-5-3-2-4-6-15/h2-6,9-10H,7-8,11-12H2,1H3
InChIKeySBPHBHMZFRJESB-UHFFFAOYSA-N
XLogP2.74
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylsulfonylethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile?
The IUPAC name of 6-(2-methylsulfonylethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile (CID 130430543) is 6-(2-methylsulfonylethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile.
What is the SMILES notation for 6-(2-methylsulfonylethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile?
The canonical SMILES for 6-(2-methylsulfonylethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile is CS(=O)(=O)CCc1cc2c(c(-c3ccccc3)c1)CN(C#N)C2.
What is the InChIKey of 6-(2-methylsulfonylethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile?
The InChIKey is SBPHBHMZFRJESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-23(21,22)8-7-14-9-16-11-20(13-19)12-18(16)17(10-14)15-5-3-2-4-6-15/h2-6,9-10H,7-8,11-12H2,1H3.
What are the key properties of 6-(2-methylsulfonylethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile?
6-(2-methylsulfonylethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile has a molecular weight of 326.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylsulfonylethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile is sourced from PubChem (CID 130430543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).