5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione

C28H24F3NO5S — CID 58144321

IUPAC5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1
InChIInChI=1S/C28H24F3NO5S/c1-27(2,3)38(36,37)16-17-4-7-19(8-5-17)24(33)15-18-6-13-22-23(14-18)26(35)32(25(22)34)21-11-9-20(10-12-21)28(29,30)31/h4-14H,15-16H2,1-3H3
InChIKeyFAXJVONNLVFPIO-UHFFFAOYSA-N
MW543.56 g/mol
LogP5.64
Rot. Bonds6

About 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione

5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 58144321) has the molecular formula C28H24F3NO5S and a molecular weight of 543.56 g/mol. Its IUPAC name is 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID58144321
Molecular FormulaC28H24F3NO5S
Molecular Weight543.56 g/mol
Exact Mass543.13
IUPAC Name5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1
InChIInChI=1S/C28H24F3NO5S/c1-27(2,3)38(36,37)16-17-4-7-19(8-5-17)24(33)15-18-6-13-22-23(14-18)26(35)32(25(22)34)21-11-9-20(10-12-21)28(29,30)31/h4-14H,15-16H2,1-3H3
InChIKeyFAXJVONNLVFPIO-UHFFFAOYSA-N
XLogP5.64
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.56
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-{4-methyl-3-[(2-methylpropyl)sulfanyl]-5-(phenylsulfonyl)phenyl}-1H-isoindole-1,3(2H)-dione
CID 1204970
2,3-Diphenyl-3-(trifluoromethylsulfanylmethyl)isoindol-1-one
CID 122216718
5-Methyl-2-(4-phenylphenyl)isoindole-1,3-dione
CID 76326250
2-[4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methylphenyl]-4-methylsulfonylisoindole-1,3-dione
CID 18006407
N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide
CID 20629319
4-(tert-butylsulfonylamino)-N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]benzamide
CID 20629322
2-Methyl-5-[1,2,2-trifluoro-1-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione
CID 20782880
2-[4-[4-Methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 57823616
5-[2-[4-(Tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 58143705
5-[2-Oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 58143760
5-(7-Tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 58144523
5-[2-Oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 58144958

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 58144321) is 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is CC(C)(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1.
What is the InChIKey of 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is FAXJVONNLVFPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO5S/c1-27(2,3)38(36,37)16-17-4-7-19(8-5-17)24(33)15-18-6-13-22-23(14-18)26(35)32(25(22)34)21-11-9-20(10-12-21)28(29,30)31/h4-14H,15-16H2,1-3H3.
What are the key properties of 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 543.56 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 58144321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).