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

C22H17ClF3NO2S — CID 46188552

IUPAC5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-1,3-dihydroisoindole
SMILESCc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(Cl)cc4)c(C(F)(F)F)cc3C2)cc1
InChIInChI=1S/C22H17ClF3NO2S/c1-14-2-8-19(9-3-14)30(28,29)27-12-16-10-20(15-4-6-18(23)7-5-15)21(22(24,25)26)11-17(16)13-27/h2-11H,12-13H2,1H3
InChIKeyYHFMXWPUPCTTPP-UHFFFAOYSA-N
MW451.90 g/mol
LogP6.04
Rot. Bonds3

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

5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-1,3-dihydroisoindole (PubChem CID 46188552) has the molecular formula C22H17ClF3NO2S and a molecular weight of 451.90 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-1,3-dihydroisoindole
PubChem CID46188552
Molecular FormulaC22H17ClF3NO2S
Molecular Weight451.90 g/mol
Exact Mass451.06
IUPAC Name5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-1,3-dihydroisoindole
SMILESCc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(Cl)cc4)c(C(F)(F)F)cc3C2)cc1
InChIInChI=1S/C22H17ClF3NO2S/c1-14-2-8-19(9-3-14)30(28,29)27-12-16-10-20(15-4-6-18(23)7-5-15)21(22(24,25)26)11-17(16)13-27/h2-11H,12-13H2,1H3
InChIKeyYHFMXWPUPCTTPP-UHFFFAOYSA-N
XLogP6.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.90
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-1,3-dihydroisoindole?
The IUPAC name of 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-1,3-dihydroisoindole (CID 46188552) is 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-1,3-dihydroisoindole.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-1,3-dihydroisoindole?
The canonical SMILES for 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-1,3-dihydroisoindole is Cc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(Cl)cc4)c(C(F)(F)F)cc3C2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-1,3-dihydroisoindole?
The InChIKey is YHFMXWPUPCTTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3NO2S/c1-14-2-8-19(9-3-14)30(28,29)27-12-16-10-20(15-4-6-18(23)7-5-15)21(22(24,25)26)11-17(16)13-27/h2-11H,12-13H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-1,3-dihydroisoindole?
5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-1,3-dihydroisoindole has a molecular weight of 451.90 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-1,3-dihydroisoindole is sourced from PubChem (CID 46188552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).