2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole

C27H23NO2S — CID 134951286

IUPAC2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
SMILESCc1ccc(S(=O)(=O)N2Cc3cc(-c4ccccc4)c(-c4ccccc4)cc3C2)cc1
InChIInChI=1S/C27H23NO2S/c1-20-12-14-25(15-13-20)31(29,30)28-18-23-16-26(21-8-4-2-5-9-21)27(17-24(23)19-28)22-10-6-3-7-11-22/h2-17H,18-19H2,1H3
InChIKeyGMNYPKCOUDWCBA-UHFFFAOYSA-N
MW425.55 g/mol
LogP6.03
Rot. Bonds4

About 2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole

2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole (PubChem CID 134951286) has the molecular formula C27H23NO2S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
PubChem CID134951286
Molecular FormulaC27H23NO2S
Molecular Weight425.55 g/mol
Exact Mass425.14
IUPAC Name2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
SMILESCc1ccc(S(=O)(=O)N2Cc3cc(-c4ccccc4)c(-c4ccccc4)cc3C2)cc1
InChIInChI=1S/C27H23NO2S/c1-20-12-14-25(15-13-20)31(29,30)28-18-23-16-26(21-8-4-2-5-9-21)27(17-24(23)19-28)22-10-6-3-7-11-22/h2-17H,18-19H2,1H3
InChIKeyGMNYPKCOUDWCBA-UHFFFAOYSA-N
XLogP6.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole (CID 134951286) is 2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole is Cc1ccc(S(=O)(=O)N2Cc3cc(-c4ccccc4)c(-c4ccccc4)cc3C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole?
The InChIKey is GMNYPKCOUDWCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO2S/c1-20-12-14-25(15-13-20)31(29,30)28-18-23-16-26(21-8-4-2-5-9-21)27(17-24(23)19-28)22-10-6-3-7-11-22/h2-17H,18-19H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole?
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole has a molecular weight of 425.55 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole is sourced from PubChem (CID 134951286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).