5-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione

C27H24F3NO4S — CID 160883251

IUPAC5-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCC(C)S(=O)(=O)Cc1ccc(CCc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1
InChIInChI=1S/C27H24F3NO4S/c1-17(2)36(34,35)16-20-7-4-18(5-8-20)3-6-19-9-14-23-24(15-19)26(33)31(25(23)32)22-12-10-21(11-13-22)27(28,29)30/h4-5,7-15,17H,3,6,16H2,1-2H3
InChIKeyYWPPTWAPKHDDIR-UHFFFAOYSA-N
MW515.55 g/mol
LogP5.61
Rot. Bonds7

About 5-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione

5-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 160883251) has the molecular formula C27H24F3NO4S and a molecular weight of 515.55 g/mol. Its IUPAC name is 5-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID160883251
Molecular FormulaC27H24F3NO4S
Molecular Weight515.55 g/mol
Exact Mass515.14
IUPAC Name5-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCC(C)S(=O)(=O)Cc1ccc(CCc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1
InChIInChI=1S/C27H24F3NO4S/c1-17(2)36(34,35)16-20-7-4-18(5-8-20)3-6-19-9-14-23-24(15-19)26(33)31(25(23)32)22-12-10-21(11-13-22)27(28,29)30/h4-5,7-15,17H,3,6,16H2,1-2H3
InChIKeyYWPPTWAPKHDDIR-UHFFFAOYSA-N
XLogP5.61
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 160883251) is 5-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is CC(C)S(=O)(=O)Cc1ccc(CCc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1.
What is the InChIKey of 5-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is YWPPTWAPKHDDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO4S/c1-17(2)36(34,35)16-20-7-4-18(5-8-20)3-6-19-9-14-23-24(15-19)26(33)31(25(23)32)22-12-10-21(11-13-22)27(28,29)30/h4-5,7-15,17H,3,6,16H2,1-2H3.
What are the key properties of 5-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
5-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 515.55 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 160883251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).