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

C24H14F5N3O4S — CID 11847013

IUPAC2-[2-[5,6-difluoro-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nc2cc(F)c(F)cc2n1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H14F5N3O4S/c25-17-11-19-20(12-18(17)26)32(37(35,36)14-7-5-13(6-8-14)24(27,28)29)21(30-19)9-10-31-22(33)15-3-1-2-4-16(15)23(31)34/h1-8,11-12H,9-10H2
InChIKeyNFWHKIWRMHIDFA-UHFFFAOYSA-N
MW535.45 g/mol
LogP4.41
Rot. Bonds5

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

2-[2-[5,6-difluoro-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 11847013) has the molecular formula C24H14F5N3O4S and a molecular weight of 535.45 g/mol. Its IUPAC name is 2-[2-[5,6-difluoro-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[5,6-difluoro-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione
PubChem CID11847013
Molecular FormulaC24H14F5N3O4S
Molecular Weight535.45 g/mol
Exact Mass535.06
IUPAC Name2-[2-[5,6-difluoro-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nc2cc(F)c(F)cc2n1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H14F5N3O4S/c25-17-11-19-20(12-18(17)26)32(37(35,36)14-7-5-13(6-8-14)24(27,28)29)21(30-19)9-10-31-22(33)15-3-1-2-4-16(15)23(31)34/h1-8,11-12H,9-10H2
InChIKeyNFWHKIWRMHIDFA-UHFFFAOYSA-N
XLogP4.41
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.45
LogP ≤ 54.41
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-[5,6-difluoro-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[5,6-difluoro-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione (CID 11847013) is 2-[2-[5,6-difluoro-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[5,6-difluoro-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[5,6-difluoro-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1nc2cc(F)c(F)cc2n1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-[5,6-difluoro-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione?
The InChIKey is NFWHKIWRMHIDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F5N3O4S/c25-17-11-19-20(12-18(17)26)32(37(35,36)14-7-5-13(6-8-14)24(27,28)29)21(30-19)9-10-31-22(33)15-3-1-2-4-16(15)23(31)34/h1-8,11-12H,9-10H2.
What are the key properties of 2-[2-[5,6-difluoro-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione?
2-[2-[5,6-difluoro-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 535.45 g/mol, XLogP of 4.41, 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-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 11847013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).