2-[2-[1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione

C24H16F3N3O4S — CID 11846351

IUPAC2-[2-[1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nc2ccccc2n1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16F3N3O4S/c25-24(26,27)15-6-5-7-16(14-15)35(33,34)30-20-11-4-3-10-19(20)28-21(30)12-13-29-22(31)17-8-1-2-9-18(17)23(29)32/h1-11,14H,12-13H2
InChIKeyBBHLXBXQTMGCDG-UHFFFAOYSA-N
MW499.47 g/mol
LogP4.13
Rot. Bonds5

About 2-[2-[1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione

2-[2-[1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 11846351) has the molecular formula C24H16F3N3O4S and a molecular weight of 499.47 g/mol. Its IUPAC name is 2-[2-[1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione
PubChem CID11846351
Molecular FormulaC24H16F3N3O4S
Molecular Weight499.47 g/mol
Exact Mass499.08
IUPAC Name2-[2-[1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nc2ccccc2n1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16F3N3O4S/c25-24(26,27)15-6-5-7-16(14-15)35(33,34)30-20-11-4-3-10-19(20)28-21(30)12-13-29-22(31)17-8-1-2-9-18(17)23(29)32/h1-11,14H,12-13H2
InChIKeyBBHLXBXQTMGCDG-UHFFFAOYSA-N
XLogP4.13
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione (CID 11846351) is 2-[2-[1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1nc2ccccc2n1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione?
The InChIKey is BBHLXBXQTMGCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O4S/c25-24(26,27)15-6-5-7-16(14-15)35(33,34)30-20-11-4-3-10-19(20)28-21(30)12-13-29-22(31)17-8-1-2-9-18(17)23(29)32/h1-11,14H,12-13H2.
What are the key properties of 2-[2-[1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione?
2-[2-[1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 499.47 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 11846351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).