[2-(2,2-dimethylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone

C26H33NO5S — CID 11554627

IUPAC[2-(2,2-dimethylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone
SMILESCC(C)(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCOCC3)cc2C1
InChIInChI=1S/C26H33NO5S/c1-26(2,3)17-32-24-8-7-22(33(4,29)30)14-23(24)25(28)27-15-20-6-5-19(13-21(20)16-27)18-9-11-31-12-10-18/h5-8,13-14,18H,9-12,15-17H2,1-4H3
InChIKeyFZUQHSIURYGGQE-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.57
Rot. Bonds5

About [2-(2,2-dimethylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone

[2-(2,2-dimethylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 11554627) has the molecular formula C26H33NO5S and a molecular weight of 471.62 g/mol. Its IUPAC name is [2-(2,2-dimethylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name[2-(2,2-dimethylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID11554627
Molecular FormulaC26H33NO5S
Molecular Weight471.62 g/mol
Exact Mass471.21
IUPAC Name[2-(2,2-dimethylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone
SMILESCC(C)(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCOCC3)cc2C1
InChIInChI=1S/C26H33NO5S/c1-26(2,3)17-32-24-8-7-22(33(4,29)30)14-23(24)25(28)27-15-20-6-5-19(13-21(20)16-27)18-9-11-31-12-10-18/h5-8,13-14,18H,9-12,15-17H2,1-4H3
InChIKeyFZUQHSIURYGGQE-UHFFFAOYSA-N
XLogP4.57
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of [2-(2,2-dimethylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone (CID 11554627) is [2-(2,2-dimethylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for [2-(2,2-dimethylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for [2-(2,2-dimethylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone is CC(C)(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCOCC3)cc2C1.
What is the InChIKey of [2-(2,2-dimethylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is FZUQHSIURYGGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5S/c1-26(2,3)17-32-24-8-7-22(33(4,29)30)14-23(24)25(28)27-15-20-6-5-19(13-21(20)16-27)18-9-11-31-12-10-18/h5-8,13-14,18H,9-12,15-17H2,1-4H3.
What are the key properties of [2-(2,2-dimethylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone?
[2-(2,2-dimethylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 471.62 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 11554627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).