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

C24H17F2N3O4S — CID 141108311

IUPAC2-[2-[5,6-difluoro-1-(3-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione
SMILESCc1cccc(S(=O)(=O)n2c(CCN3C(=O)c4ccccc4C3=O)nc3cc(F)c(F)cc32)c1
InChIInChI=1S/C24H17F2N3O4S/c1-14-5-4-6-15(11-14)34(32,33)29-21-13-19(26)18(25)12-20(21)27-22(29)9-10-28-23(30)16-7-2-3-8-17(16)24(28)31/h2-8,11-13H,9-10H2,1H3
InChIKeyGZTXAFHSEAJESJ-UHFFFAOYSA-N
MW481.48 g/mol
LogP3.70
Rot. Bonds5

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

2-[2-[5,6-difluoro-1-(3-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 141108311) has the molecular formula C24H17F2N3O4S and a molecular weight of 481.48 g/mol. Its IUPAC name is 2-[2-[5,6-difluoro-1-(3-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[5,6-difluoro-1-(3-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione
PubChem CID141108311
Molecular FormulaC24H17F2N3O4S
Molecular Weight481.48 g/mol
Exact Mass481.09
IUPAC Name2-[2-[5,6-difluoro-1-(3-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione
SMILESCc1cccc(S(=O)(=O)n2c(CCN3C(=O)c4ccccc4C3=O)nc3cc(F)c(F)cc32)c1
InChIInChI=1S/C24H17F2N3O4S/c1-14-5-4-6-15(11-14)34(32,33)29-21-13-19(26)18(25)12-20(21)27-22(29)9-10-28-23(30)16-7-2-3-8-17(16)24(28)31/h2-8,11-13H,9-10H2,1H3
InChIKeyGZTXAFHSEAJESJ-UHFFFAOYSA-N
XLogP3.70
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 53.70
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-(4-fluorophenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione
CID 141108184
2-[2-[1-(benzenesulfonyl)benzimidazol-2-yl]ethyl]isoindole-1,3-dione
CID 11846350
2-[[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]methyl]isoindole-1,3-dione
CID 11846686
2-[2-[1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione
CID 141108350
2-(1,3-dioxoisoindol-2-yl)-N-[2-(3-methylphenyl)ethyl]ethanesulfonamide
CID 110288623
1-(3-methylphenyl)sulfonyl-2-phenylbenzimidazole
CID 177397978
2-[2-(6-methyl-1,3-benzothiazol-2-yl)ethyl]isoindole-1,3-dione
CID 75465232
1-(benzenesulfonyl)-2-(3-cyclohexylpropyl)-5-methylbenzimidazole
CID 11589337
2-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8966684
2-(isocyanomethyl)-5-methyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 158778730
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 3-methylbenzoate
CID 1194995
2-fluoro-1-(4-methylphenyl)sulfonylindole
CID 14921041

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5,6-difluoro-1-(3-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[5,6-difluoro-1-(3-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione (CID 141108311) is 2-[2-[5,6-difluoro-1-(3-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[5,6-difluoro-1-(3-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[5,6-difluoro-1-(3-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione is Cc1cccc(S(=O)(=O)n2c(CCN3C(=O)c4ccccc4C3=O)nc3cc(F)c(F)cc32)c1.
What is the InChIKey of 2-[2-[5,6-difluoro-1-(3-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione?
The InChIKey is GZTXAFHSEAJESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O4S/c1-14-5-4-6-15(11-14)34(32,33)29-21-13-19(26)18(25)12-20(21)27-22(29)9-10-28-23(30)16-7-2-3-8-17(16)24(28)31/h2-8,11-13H,9-10H2,1H3.
What are the key properties of 2-[2-[5,6-difluoro-1-(3-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione?
2-[2-[5,6-difluoro-1-(3-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 481.48 g/mol, XLogP of 3.70, 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-(3-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 141108311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).