5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole

C22H21NO2S — CID 134960300

IUPAC5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
SMILESCc1ccc(-c2ccc3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1
InChIInChI=1S/C22H21NO2S/c1-16-3-7-18(8-4-16)19-9-10-20-14-23(15-21(20)13-19)26(24,25)22-11-5-17(2)6-12-22/h3-13H,14-15H2,1-2H3
InChIKeyPXEGVZPYVLOLGV-UHFFFAOYSA-N
MW363.48 g/mol
LogP4.67
Rot. Bonds3

About 5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole

5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole (PubChem CID 134960300) has the molecular formula C22H21NO2S and a molecular weight of 363.48 g/mol. Its IUPAC name is 5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
PubChem CID134960300
Molecular FormulaC22H21NO2S
Molecular Weight363.48 g/mol
Exact Mass363.13
IUPAC Name5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
SMILESCc1ccc(-c2ccc3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1
InChIInChI=1S/C22H21NO2S/c1-16-3-7-18(8-4-16)19-9-10-20-14-23(15-21(20)13-19)26(24,25)22-11-5-17(2)6-12-22/h3-13H,14-15H2,1-2H3
InChIKeyPXEGVZPYVLOLGV-UHFFFAOYSA-N
XLogP4.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The IUPAC name of 5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole (CID 134960300) is 5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole.
What is the SMILES notation for 5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The canonical SMILES for 5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole is Cc1ccc(-c2ccc3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1.
What is the InChIKey of 5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The InChIKey is PXEGVZPYVLOLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2S/c1-16-3-7-18(8-4-16)19-9-10-20-14-23(15-21(20)13-19)26(24,25)22-11-5-17(2)6-12-22/h3-13H,14-15H2,1-2H3.
What are the key properties of 5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole has a molecular weight of 363.48 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole is sourced from PubChem (CID 134960300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).