4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol

C20H25NO3S — CID 118278040

IUPAC4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol
SMILESCC(C)(CCc1ccc(O)cc1)N1Cc2ccc(S(C)(=O)=O)cc2C1
InChIInChI=1S/C20H25NO3S/c1-20(2,11-10-15-4-7-18(22)8-5-15)21-13-16-6-9-19(25(3,23)24)12-17(16)14-21/h4-9,12,22H,10-11,13-14H2,1-3H3
InChIKeyKMGYYALFTIXLMG-UHFFFAOYSA-N
MW359.49 g/mol
LogP3.52
Rot. Bonds5

About 4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol

4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol (PubChem CID 118278040) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is 4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol.

Molecular Properties

Compound Name4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol
PubChem CID118278040
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol
SMILESCC(C)(CCc1ccc(O)cc1)N1Cc2ccc(S(C)(=O)=O)cc2C1
InChIInChI=1S/C20H25NO3S/c1-20(2,11-10-15-4-7-18(22)8-5-15)21-13-16-6-9-19(25(3,23)24)12-17(16)14-21/h4-9,12,22H,10-11,13-14H2,1-3H3
InChIKeyKMGYYALFTIXLMG-UHFFFAOYSA-N
XLogP3.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol
CID 170659388
2-butoxy-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol
CID 129161144
1,2-bis(bromomethyl)-4-methylsulfonylbenzene;2-[2-methyl-4-[4-methyl-3-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol
CID 157215805
4-[3-[5-(benzenesulfonyl)-1,3-dihydroisoindol-2-yl]-3-methylbutyl]-2-methoxyphenol
CID 118282999
2-[2-methyl-1-[4-[3-methyl-3-(4-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-(trifluoromethoxy)phenoxy]propan-2-yl]oxy-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol
CID 139304944
4-[2-(2-amino-4-methylsulfonylanilino)ethyl]phenol
CID 61238883
4-[3-methyl-3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-dihydroisoindol-2-yl]butyl]-2-(trifluoromethoxy)phenol
CID 163403242
2-methoxy-4-[3-methyl-3-(5-methylsulfonylisoindol-2-yl)butyl]phenol;hydrochloride
CID 118278060
[4-[3-methyl-3-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate
CID 137448561
2-methyl-6-(4-methylsulfonylphenyl)hexan-2-ol
CID 98018337
6-methylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 118922461
5-methylsulfonyl-2,3-dihydro-1H-isoindole
CID 122493957

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol?
The IUPAC name of 4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol (CID 118278040) is 4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol.
What is the SMILES notation for 4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol?
The canonical SMILES for 4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol is CC(C)(CCc1ccc(O)cc1)N1Cc2ccc(S(C)(=O)=O)cc2C1.
What is the InChIKey of 4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol?
The InChIKey is KMGYYALFTIXLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-20(2,11-10-15-4-7-18(22)8-5-15)21-13-16-6-9-19(25(3,23)24)12-17(16)14-21/h4-9,12,22H,10-11,13-14H2,1-3H3.
What are the key properties of 4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol?
4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol has a molecular weight of 359.49 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol is sourced from PubChem (CID 118278040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).