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

C16H17NO2S — CID 58717306

IUPAC5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
SMILESCc1ccc(S(=O)(=O)N2Cc3ccc(C)cc3C2)cc1
InChIInChI=1S/C16H17NO2S/c1-12-4-7-16(8-5-12)20(18,19)17-10-14-6-3-13(2)9-15(14)11-17/h3-9H,10-11H2,1-2H3
InChIKeyQJIFAKQGKFHBOK-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.01
Rot. Bonds2

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

5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole (PubChem CID 58717306) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
PubChem CID58717306
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
SMILESCc1ccc(S(=O)(=O)N2Cc3ccc(C)cc3C2)cc1
InChIInChI=1S/C16H17NO2S/c1-12-4-7-16(8-5-12)20(18,19)17-10-14-6-3-13(2)9-15(14)11-17/h3-9H,10-11H2,1-2H3
InChIKeyQJIFAKQGKFHBOK-UHFFFAOYSA-N
XLogP3.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The IUPAC name of 5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole (CID 58717306) is 5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole.
What is the SMILES notation for 5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The canonical SMILES for 5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole is Cc1ccc(S(=O)(=O)N2Cc3ccc(C)cc3C2)cc1.
What is the InChIKey of 5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The InChIKey is QJIFAKQGKFHBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-12-4-7-16(8-5-12)20(18,19)17-10-14-6-3-13(2)9-15(14)11-17/h3-9H,10-11H2,1-2H3.
What are the key properties of 5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole has a molecular weight of 287.38 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole is sourced from PubChem (CID 58717306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).