1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanol

C25H27NO4S — CID 166525824

IUPAC1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanol
SMILESCC(O)c1ccc(COc2ccc(CN3Cc4ccccc4C3)cc2S(C)(=O)=O)cc1
InChIInChI=1S/C25H27NO4S/c1-18(27)21-10-7-19(8-11-21)17-30-24-12-9-20(13-25(24)31(2,28)29)14-26-15-22-5-3-4-6-23(22)16-26/h3-13,18,27H,14-17H2,1-2H3
InChIKeyHGMMIAOBWBDUOM-UHFFFAOYSA-N
MW437.56 g/mol
LogP4.24
Rot. Bonds7

About 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanol

1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanol (PubChem CID 166525824) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanol
PubChem CID166525824
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Name1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanol
SMILESCC(O)c1ccc(COc2ccc(CN3Cc4ccccc4C3)cc2S(C)(=O)=O)cc1
InChIInChI=1S/C25H27NO4S/c1-18(27)21-10-7-19(8-11-21)17-30-24-12-9-20(13-25(24)31(2,28)29)14-26-15-22-5-3-4-6-23(22)16-26/h3-13,18,27H,14-17H2,1-2H3
InChIKeyHGMMIAOBWBDUOM-UHFFFAOYSA-N
XLogP4.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-Fluoro-4-methylphenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol
CID 11712497
US10207991, Ex. Cpd. No. 70
CID 118283052
5-Methoxy-2-methyl-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-1,3-dihydroisoindole
CID 9982463
5-Methoxy-2-methyl-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-1,3-dihydroisoindole;hydrochloride
CID 68831053
2-[[3-Ethylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-5-(trifluoromethyl)-1,3-dihydroisoindole
CID 166850760
4-Fluoro-2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole
CID 166850818
2-[[4-[(3-Fluoro-4-methylsulfonylphenyl)methoxy]-3-methylsulfonylphenyl]methyl]-1,3-dihydroisoindole
CID 167524974
Imino-methyl-[4-[[2-methylsulfonyl-4-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]phenoxy]methyl]phenyl]-oxo-lambda6-sulfane
CID 168802521
7-Methyl-2-[(4-phenoxyphenyl)methyl]-5-thiophen-3-yl-1,3-dihydroisoindol-1-ol
CID 67378294
[2-(2,2-Dimethyl-3-oxo-1,3lambda4-benzoxathiol-5-yl)-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanol
CID 70482113
4-(5-Methylsulfonyl-2-propan-2-yloxyphenyl)-6-(oxan-3-yl)-1,3-dihydroisoindole-2-carbaldehyde
CID 87828238
4-[3-Methyl-3-(4-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol
CID 129155639

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanol?
The IUPAC name of 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanol (CID 166525824) is 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanol.
What is the SMILES notation for 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanol?
The canonical SMILES for 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanol is CC(O)c1ccc(COc2ccc(CN3Cc4ccccc4C3)cc2S(C)(=O)=O)cc1.
What is the InChIKey of 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanol?
The InChIKey is HGMMIAOBWBDUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-18(27)21-10-7-19(8-11-21)17-30-24-12-9-20(13-25(24)31(2,28)29)14-26-15-22-5-3-4-6-23(22)16-26/h3-13,18,27H,14-17H2,1-2H3.
What are the key properties of 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanol?
1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanol has a molecular weight of 437.56 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanol is sourced from PubChem (CID 166525824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).