2-[[4-[(3-fluoro-4-methylsulfonylphenyl)methoxy]-3-methylsulfonylphenyl]methyl]-1,3-dihydroisoindole

C24H24FNO5S2 — CID 167524974

IUPAC2-[[4-[(3-fluoro-4-methylsulfonylphenyl)methoxy]-3-methylsulfonylphenyl]methyl]-1,3-dihydroisoindole
SMILESCS(=O)(=O)c1ccc(COc2ccc(CN3Cc4ccccc4C3)cc2S(C)(=O)=O)cc1F
InChIInChI=1S/C24H24FNO5S2/c1-32(27,28)23-10-8-18(11-21(23)25)16-31-22-9-7-17(12-24(22)33(2,29)30)13-26-14-19-5-3-4-6-20(19)15-26/h3-12H,13-16H2,1-2H3
InChIKeyLFLJZHQCDNERAQ-UHFFFAOYSA-N
MW489.59 g/mol
LogP3.73
Rot. Bonds7

About 2-[[4-[(3-fluoro-4-methylsulfonylphenyl)methoxy]-3-methylsulfonylphenyl]methyl]-1,3-dihydroisoindole

2-[[4-[(3-fluoro-4-methylsulfonylphenyl)methoxy]-3-methylsulfonylphenyl]methyl]-1,3-dihydroisoindole (PubChem CID 167524974) has the molecular formula C24H24FNO5S2 and a molecular weight of 489.59 g/mol. Its IUPAC name is 2-[[4-[(3-fluoro-4-methylsulfonylphenyl)methoxy]-3-methylsulfonylphenyl]methyl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-[[4-[(3-fluoro-4-methylsulfonylphenyl)methoxy]-3-methylsulfonylphenyl]methyl]-1,3-dihydroisoindole
PubChem CID167524974
Molecular FormulaC24H24FNO5S2
Molecular Weight489.59 g/mol
Exact Mass489.11
IUPAC Name2-[[4-[(3-fluoro-4-methylsulfonylphenyl)methoxy]-3-methylsulfonylphenyl]methyl]-1,3-dihydroisoindole
SMILESCS(=O)(=O)c1ccc(COc2ccc(CN3Cc4ccccc4C3)cc2S(C)(=O)=O)cc1F
InChIInChI=1S/C24H24FNO5S2/c1-32(27,28)23-10-8-18(11-21(23)25)16-31-22-9-7-17(12-24(22)33(2,29)30)13-26-14-19-5-3-4-6-20(19)15-26/h3-12H,13-16H2,1-2H3
InChIKeyLFLJZHQCDNERAQ-UHFFFAOYSA-N
XLogP3.73
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[(3-fluoro-4-methylsulfonylphenyl)methoxy]-3-methylsulfonylphenyl]methyl]-1,3-dihydroisoindole with MolForge

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Related Compounds

8-Ethoxy-3-methyl-7-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 44526981
7-[4-[(4-Fluorophenyl)-methoxymethyl]phenyl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 11561851
US10207991, Ex. Cpd. No. 102
CID 118282800
2-[4-(Benzyloxy)phenyl]-3-(4-fluorobenzenesulfonyl)-1,3-thiazolidine
CID 4131446
5-Methoxy-2-methyl-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-1,3-dihydroisoindole
CID 9982463
7-[5-[(4-Fluorophenoxy)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 11178696
8-Ethoxy-7-(4-fluorophenyl)sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 57592474
5-(4-Fluorophenyl)sulfonyl-6-methoxy-2-methyl-1,3-dihydroisoindole
CID 57592481
7-(4-Fluoro-benzenesulfonyl)-8-isopropoxy-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 57592484
1-[(4-Fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine
CID 59177808
1-[(3-Fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine
CID 59177830
5-Methoxy-2-methyl-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-1,3-dihydroisoindole;hydrochloride
CID 68831053

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-fluoro-4-methylsulfonylphenyl)methoxy]-3-methylsulfonylphenyl]methyl]-1,3-dihydroisoindole?
The IUPAC name of 2-[[4-[(3-fluoro-4-methylsulfonylphenyl)methoxy]-3-methylsulfonylphenyl]methyl]-1,3-dihydroisoindole (CID 167524974) is 2-[[4-[(3-fluoro-4-methylsulfonylphenyl)methoxy]-3-methylsulfonylphenyl]methyl]-1,3-dihydroisoindole.
What is the SMILES notation for 2-[[4-[(3-fluoro-4-methylsulfonylphenyl)methoxy]-3-methylsulfonylphenyl]methyl]-1,3-dihydroisoindole?
The canonical SMILES for 2-[[4-[(3-fluoro-4-methylsulfonylphenyl)methoxy]-3-methylsulfonylphenyl]methyl]-1,3-dihydroisoindole is CS(=O)(=O)c1ccc(COc2ccc(CN3Cc4ccccc4C3)cc2S(C)(=O)=O)cc1F.
What is the InChIKey of 2-[[4-[(3-fluoro-4-methylsulfonylphenyl)methoxy]-3-methylsulfonylphenyl]methyl]-1,3-dihydroisoindole?
The InChIKey is LFLJZHQCDNERAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO5S2/c1-32(27,28)23-10-8-18(11-21(23)25)16-31-22-9-7-17(12-24(22)33(2,29)30)13-26-14-19-5-3-4-6-20(19)15-26/h3-12H,13-16H2,1-2H3.
What are the key properties of 2-[[4-[(3-fluoro-4-methylsulfonylphenyl)methoxy]-3-methylsulfonylphenyl]methyl]-1,3-dihydroisoindole?
2-[[4-[(3-fluoro-4-methylsulfonylphenyl)methoxy]-3-methylsulfonylphenyl]methyl]-1,3-dihydroisoindole has a molecular weight of 489.59 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-fluoro-4-methylsulfonylphenyl)methoxy]-3-methylsulfonylphenyl]methyl]-1,3-dihydroisoindole is sourced from PubChem (CID 167524974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).