2-[2-[5,6-difluoro-1-(4-fluorophenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione

C23H14F3N3O4S — CID 141108184

IUPAC2-[2-[5,6-difluoro-1-(4-fluorophenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nc2cc(F)c(F)cc2n1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H14F3N3O4S/c24-13-5-7-14(8-6-13)34(32,33)29-20-12-18(26)17(25)11-19(20)27-21(29)9-10-28-22(30)15-3-1-2-4-16(15)23(28)31/h1-8,11-12H,9-10H2
InChIKeyQGDVGIQLAMISJR-UHFFFAOYSA-N
MW485.44 g/mol
LogP3.53
Rot. Bonds5

About 2-[2-[5,6-difluoro-1-(4-fluorophenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione

2-[2-[5,6-difluoro-1-(4-fluorophenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 141108184) has the molecular formula C23H14F3N3O4S and a molecular weight of 485.44 g/mol. Its IUPAC name is 2-[2-[5,6-difluoro-1-(4-fluorophenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[5,6-difluoro-1-(4-fluorophenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione
PubChem CID141108184
Molecular FormulaC23H14F3N3O4S
Molecular Weight485.44 g/mol
Exact Mass485.07
IUPAC Name2-[2-[5,6-difluoro-1-(4-fluorophenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nc2cc(F)c(F)cc2n1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H14F3N3O4S/c24-13-5-7-14(8-6-13)34(32,33)29-20-12-18(26)17(25)11-19(20)27-21(29)9-10-28-22(30)15-3-1-2-4-16(15)23(28)31/h1-8,11-12H,9-10H2
InChIKeyQGDVGIQLAMISJR-UHFFFAOYSA-N
XLogP3.53
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[5,6-difluoro-1-(3-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione
CID 141108311
2-[2-[1-(benzenesulfonyl)benzimidazol-2-yl]ethyl]isoindole-1,3-dione
CID 11846350
2-[2-[1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione
CID 141108350
2-[[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]methyl]isoindole-1,3-dione
CID 11846686
1-(4-fluorophenyl)sulfonyl-2-(2-pyridin-2-ylethyl)benzimidazole
CID 2754453
2-[3-[5,6-dichloro-1-(4-fluorobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione
CID 141108235
1-(4-fluorophenyl)sulfonyl-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazole
CID 118737474
5,6-dichloro-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1-(2-nitrophenyl)sulfonylbenzimidazole
CID 141108207
2-[2-(4-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 2230352
1-(benzenesulfonyl)-5,6-dichloro-2-(trifluoromethyl)benzimidazole
CID 154248512
2-[2-(3-bromo-6-fluoro-4-methoxyquinolin-2-yl)ethyl]isoindole-1,3-dione
CID 67124418
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5,6-difluoro-1-(4-fluorophenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[5,6-difluoro-1-(4-fluorophenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione (CID 141108184) is 2-[2-[5,6-difluoro-1-(4-fluorophenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[5,6-difluoro-1-(4-fluorophenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[5,6-difluoro-1-(4-fluorophenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1nc2cc(F)c(F)cc2n1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[2-[5,6-difluoro-1-(4-fluorophenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione?
The InChIKey is QGDVGIQLAMISJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N3O4S/c24-13-5-7-14(8-6-13)34(32,33)29-20-12-18(26)17(25)11-19(20)27-21(29)9-10-28-22(30)15-3-1-2-4-16(15)23(28)31/h1-8,11-12H,9-10H2.
What are the key properties of 2-[2-[5,6-difluoro-1-(4-fluorophenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione?
2-[2-[5,6-difluoro-1-(4-fluorophenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 485.44 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5,6-difluoro-1-(4-fluorophenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 141108184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).