4-[3-[5-(benzenesulfonyl)-1,3-dihydroisoindol-2-yl]-3-methylbutyl]-2-methoxyphenol

C26H29NO4S — CID 118282999

IUPAC4-[3-[5-(benzenesulfonyl)-1,3-dihydroisoindol-2-yl]-3-methylbutyl]-2-methoxyphenol
SMILESCOc1cc(CCC(C)(C)N2Cc3ccc(S(=O)(=O)c4ccccc4)cc3C2)ccc1O
InChIInChI=1S/C26H29NO4S/c1-26(2,14-13-19-9-12-24(28)25(15-19)31-3)27-17-20-10-11-23(16-21(20)18-27)32(29,30)22-7-5-4-6-8-22/h4-12,15-16,28H,13-14,17-18H2,1-3H3
InChIKeyJQJGITRMVAABAJ-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.96
Rot. Bonds7

About 4-[3-[5-(benzenesulfonyl)-1,3-dihydroisoindol-2-yl]-3-methylbutyl]-2-methoxyphenol

4-[3-[5-(benzenesulfonyl)-1,3-dihydroisoindol-2-yl]-3-methylbutyl]-2-methoxyphenol (PubChem CID 118282999) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is 4-[3-[5-(benzenesulfonyl)-1,3-dihydroisoindol-2-yl]-3-methylbutyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[3-[5-(benzenesulfonyl)-1,3-dihydroisoindol-2-yl]-3-methylbutyl]-2-methoxyphenol
PubChem CID118282999
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Name4-[3-[5-(benzenesulfonyl)-1,3-dihydroisoindol-2-yl]-3-methylbutyl]-2-methoxyphenol
SMILESCOc1cc(CCC(C)(C)N2Cc3ccc(S(=O)(=O)c4ccccc4)cc3C2)ccc1O
InChIInChI=1S/C26H29NO4S/c1-26(2,14-13-19-9-12-24(28)25(15-19)31-3)27-17-20-10-11-23(16-21(20)18-27)32(29,30)22-7-5-4-6-8-22/h4-12,15-16,28H,13-14,17-18H2,1-3H3
InChIKeyJQJGITRMVAABAJ-UHFFFAOYSA-N
XLogP4.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol
CID 118278040
2-methoxy-4-[3-methyl-3-[4-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindol-2-yl]butyl]phenol
CID 165134934
[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone
CID 118278079
[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;methane
CID 162193579
2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-N-(2-methoxyethyl)-1,3-dihydroisoindole-4-carboxamide
CID 118283024
4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenol;[4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenyl] N,N-dimethylcarbamate;[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 159082266
4-[3-(1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenol;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 4-acetylpiperazine-1-carboxylate
CID 165134994
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
2-methoxy-4-[3-methyl-3-(5-methylsulfonylisoindol-2-yl)butyl]phenol;hydrochloride
CID 118278060
4-[3-methyl-3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-dihydroisoindol-2-yl]butyl]-2-(trifluoromethoxy)phenol
CID 163403242

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(benzenesulfonyl)-1,3-dihydroisoindol-2-yl]-3-methylbutyl]-2-methoxyphenol?
The IUPAC name of 4-[3-[5-(benzenesulfonyl)-1,3-dihydroisoindol-2-yl]-3-methylbutyl]-2-methoxyphenol (CID 118282999) is 4-[3-[5-(benzenesulfonyl)-1,3-dihydroisoindol-2-yl]-3-methylbutyl]-2-methoxyphenol.
What is the SMILES notation for 4-[3-[5-(benzenesulfonyl)-1,3-dihydroisoindol-2-yl]-3-methylbutyl]-2-methoxyphenol?
The canonical SMILES for 4-[3-[5-(benzenesulfonyl)-1,3-dihydroisoindol-2-yl]-3-methylbutyl]-2-methoxyphenol is COc1cc(CCC(C)(C)N2Cc3ccc(S(=O)(=O)c4ccccc4)cc3C2)ccc1O.
What is the InChIKey of 4-[3-[5-(benzenesulfonyl)-1,3-dihydroisoindol-2-yl]-3-methylbutyl]-2-methoxyphenol?
The InChIKey is JQJGITRMVAABAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-26(2,14-13-19-9-12-24(28)25(15-19)31-3)27-17-20-10-11-23(16-21(20)18-27)32(29,30)22-7-5-4-6-8-22/h4-12,15-16,28H,13-14,17-18H2,1-3H3.
What are the key properties of 4-[3-[5-(benzenesulfonyl)-1,3-dihydroisoindol-2-yl]-3-methylbutyl]-2-methoxyphenol?
4-[3-[5-(benzenesulfonyl)-1,3-dihydroisoindol-2-yl]-3-methylbutyl]-2-methoxyphenol has a molecular weight of 451.59 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(benzenesulfonyl)-1,3-dihydroisoindol-2-yl]-3-methylbutyl]-2-methoxyphenol is sourced from PubChem (CID 118282999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).