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

C25H31NO5S — CID 11662527

IUPAC[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone
SMILESCC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCOCC3)cc2C1
InChIInChI=1S/C25H31NO5S/c1-17(2)16-31-24-7-6-22(32(3,28)29)13-23(24)25(27)26-14-20-5-4-19(12-21(20)15-26)18-8-10-30-11-9-18/h4-7,12-13,17-18H,8-11,14-16H2,1-3H3
InChIKeyRXUFITNVTSMEHU-UHFFFAOYSA-N
MW457.59 g/mol
LogP4.17
Rot. Bonds6

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

[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 11662527) has the molecular formula C25H31NO5S and a molecular weight of 457.59 g/mol. Its IUPAC name is [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID11662527
Molecular FormulaC25H31NO5S
Molecular Weight457.59 g/mol
Exact Mass457.19
IUPAC Name[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone
SMILESCC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCOCC3)cc2C1
InChIInChI=1S/C25H31NO5S/c1-17(2)16-31-24-7-6-22(32(3,28)29)13-23(24)25(27)26-14-20-5-4-19(12-21(20)15-26)18-8-10-30-11-9-18/h4-7,12-13,17-18H,8-11,14-16H2,1-3H3
InChIKeyRXUFITNVTSMEHU-UHFFFAOYSA-N
XLogP4.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone (CID 11662527) is [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone is CC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCOCC3)cc2C1.
What is the InChIKey of [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is RXUFITNVTSMEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5S/c1-17(2)16-31-24-7-6-22(32(3,28)29)13-23(24)25(27)26-14-20-5-4-19(12-21(20)15-26)18-8-10-30-11-9-18/h4-7,12-13,17-18H,8-11,14-16H2,1-3H3.
What are the key properties of [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone?
[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 457.59 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 11662527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).