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

C26H31NO5S — CID 68822069

IUPAC[2-(cyclobutylmethoxy)-3-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2Cc3ccc(C4CCOCC4)cc3C2)c1OCC1CCC1
InChIInChI=1S/C26H31NO5S/c1-33(29,30)24-7-3-6-23(25(24)32-17-18-4-2-5-18)26(28)27-15-21-9-8-20(14-22(21)16-27)19-10-12-31-13-11-19/h3,6-9,14,18-19H,2,4-5,10-13,15-17H2,1H3
InChIKeyZGZGNIBEONYFLJ-UHFFFAOYSA-N
MW469.60 g/mol
LogP4.32
Rot. Bonds6

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

[2-(cyclobutylmethoxy)-3-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 68822069) has the molecular formula C26H31NO5S and a molecular weight of 469.60 g/mol. Its IUPAC name is [2-(cyclobutylmethoxy)-3-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name[2-(cyclobutylmethoxy)-3-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID68822069
Molecular FormulaC26H31NO5S
Molecular Weight469.60 g/mol
Exact Mass469.19
IUPAC Name[2-(cyclobutylmethoxy)-3-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2Cc3ccc(C4CCOCC4)cc3C2)c1OCC1CCC1
InChIInChI=1S/C26H31NO5S/c1-33(29,30)24-7-3-6-23(25(24)32-17-18-4-2-5-18)26(28)27-15-21-9-8-20(14-22(21)16-27)19-10-12-31-13-11-19/h3,6-9,14,18-19H,2,4-5,10-13,15-17H2,1H3
InChIKeyZGZGNIBEONYFLJ-UHFFFAOYSA-N
XLogP4.32
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclobutylmethoxy)-3-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of [2-(cyclobutylmethoxy)-3-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone (CID 68822069) is [2-(cyclobutylmethoxy)-3-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for [2-(cyclobutylmethoxy)-3-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for [2-(cyclobutylmethoxy)-3-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone is CS(=O)(=O)c1cccc(C(=O)N2Cc3ccc(C4CCOCC4)cc3C2)c1OCC1CCC1.
What is the InChIKey of [2-(cyclobutylmethoxy)-3-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is ZGZGNIBEONYFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5S/c1-33(29,30)24-7-3-6-23(25(24)32-17-18-4-2-5-18)26(28)27-15-21-9-8-20(14-22(21)16-27)19-10-12-31-13-11-19/h3,6-9,14,18-19H,2,4-5,10-13,15-17H2,1H3.
What are the key properties of [2-(cyclobutylmethoxy)-3-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone?
[2-(cyclobutylmethoxy)-3-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 469.60 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclobutylmethoxy)-3-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 68822069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).