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

C17H16N2O2S — CID 130430703

IUPAC6-(methylsulfonylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile
SMILESCS(=O)(=O)Cc1cc2c(c(-c3ccccc3)c1)CN(C#N)C2
InChIInChI=1S/C17H16N2O2S/c1-22(20,21)11-13-7-15-9-19(12-18)10-17(15)16(8-13)14-5-3-2-4-6-14/h2-8H,9-11H2,1H3
InChIKeyXJTVFXWZEYWUMM-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.69
Rot. Bonds3

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

6-(methylsulfonylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile (PubChem CID 130430703) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 6-(methylsulfonylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile.

Molecular Properties

Compound Name6-(methylsulfonylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile
PubChem CID130430703
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name6-(methylsulfonylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile
SMILESCS(=O)(=O)Cc1cc2c(c(-c3ccccc3)c1)CN(C#N)C2
InChIInChI=1S/C17H16N2O2S/c1-22(20,21)11-13-7-15-9-19(12-18)10-17(15)16(8-13)14-5-3-2-4-6-14/h2-8H,9-11H2,1H3
InChIKeyXJTVFXWZEYWUMM-UHFFFAOYSA-N
XLogP2.69
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(methylsulfonylmethyl)-4-phenyl-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

Related Compounds

2-(Benzenesulfonyl)-5-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole
CID 155543192
2-(Benzenesulfonyl)-5-(1-ethylpiperidin-4-yl)-1,3-dihydroisoindole
CID 155561219
2-(Benzenesulfonyl)-5-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole
CID 155566829
1-[4-(methylsulfonylmethyl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 51086177
3-[(4-Fluorophenyl)methyl]-9-methyl-1,4,6,10b-tetrahydro-[1,2,4]thiadiazino[5,4-a]isoindole 2,2-dioxide
CID 60160224
(4aR*,7aS*)-1-(cyclopropylmethyl)-4-(3,4-dimethylbenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70721730
4-[(3,4-Dimethylphenyl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide
CID 118740627
9-methyl-2,2-dioxo-3-(2-phenylethyl)-6,10b-dihydro-1H-[1,2,4]thiadiazino[5,4-a]isoindol-4-one
CID 60156911
rac-(3R,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-sulfonyl fluoride
CID 122163230
1-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-N-octylmethanesulfonamide
CID 60156786
N-benzyl-1-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)methanesulfonamide
CID 60156787
1-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-N-(2-phenylethyl)methanesulfonamide
CID 60156789

Frequently Asked Questions

What is the IUPAC name of 6-(methylsulfonylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile?
The IUPAC name of 6-(methylsulfonylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile (CID 130430703) is 6-(methylsulfonylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile.
What is the SMILES notation for 6-(methylsulfonylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile?
The canonical SMILES for 6-(methylsulfonylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile is CS(=O)(=O)Cc1cc2c(c(-c3ccccc3)c1)CN(C#N)C2.
What is the InChIKey of 6-(methylsulfonylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile?
The InChIKey is XJTVFXWZEYWUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-22(20,21)11-13-7-15-9-19(12-18)10-17(15)16(8-13)14-5-3-2-4-6-14/h2-8H,9-11H2,1H3.
What are the key properties of 6-(methylsulfonylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile?
6-(methylsulfonylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile has a molecular weight of 312.39 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylsulfonylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carbonitrile is sourced from PubChem (CID 130430703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).