2,4-difluoro-1-[2-[4-(2-fluorophenyl)sulfonylphenyl]ethyl]benzene;1-[2-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]sulfonylphenyl]imidazole

C43H33F5N2O4S2 — CID 69351431

IUPAC2,4-difluoro-1-[2-[4-(2-fluorophenyl)sulfonylphenyl]ethyl]benzene;1-[2-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]sulfonylphenyl]imidazole
SMILESO=S(=O)(c1ccc(CCc2ccc(F)cc2F)cc1)c1ccccc1-n1ccnc1.O=S(=O)(c1ccc(CCc2ccc(F)cc2F)cc1)c1ccccc1F
InChIInChI=1S/C23H18F2N2O2S.C20H15F3O2S/c24-19-10-9-18(21(25)15-19)8-5-17-6-11-20(12-7-17)30(28,29)23-4-2-1-3-22(23)27-14-13-26-16-27;21-16-10-9-15(19(23)13-16)8-5-14-6-11-17(12-7-14)26(24,25)20-4-2-1-3-18(20)22/h1-4,6-7,9-16H,5,8H2;1-4,6-7,9-13H,5,8H2
InChIKeyAXQXTRHLLNUUDS-UHFFFAOYSA-N
MW800.87 g/mol
LogP9.49
Rot. Bonds11

About 2,4-difluoro-1-[2-[4-(2-fluorophenyl)sulfonylphenyl]ethyl]benzene;1-[2-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]sulfonylphenyl]imidazole

2,4-difluoro-1-[2-[4-(2-fluorophenyl)sulfonylphenyl]ethyl]benzene;1-[2-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]sulfonylphenyl]imidazole (PubChem CID 69351431) has the molecular formula C43H33F5N2O4S2 and a molecular weight of 800.87 g/mol. Its IUPAC name is 2,4-difluoro-1-[2-[4-(2-fluorophenyl)sulfonylphenyl]ethyl]benzene;1-[2-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]sulfonylphenyl]imidazole.

Molecular Properties

Compound Name2,4-difluoro-1-[2-[4-(2-fluorophenyl)sulfonylphenyl]ethyl]benzene;1-[2-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]sulfonylphenyl]imidazole
PubChem CID69351431
Molecular FormulaC43H33F5N2O4S2
Molecular Weight800.87 g/mol
Exact Mass800.18
IUPAC Name2,4-difluoro-1-[2-[4-(2-fluorophenyl)sulfonylphenyl]ethyl]benzene;1-[2-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]sulfonylphenyl]imidazole
SMILESO=S(=O)(c1ccc(CCc2ccc(F)cc2F)cc1)c1ccccc1-n1ccnc1.O=S(=O)(c1ccc(CCc2ccc(F)cc2F)cc1)c1ccccc1F
InChIInChI=1S/C23H18F2N2O2S.C20H15F3O2S/c24-19-10-9-18(21(25)15-19)8-5-17-6-11-20(12-7-17)30(28,29)23-4-2-1-3-22(23)27-14-13-26-16-27;21-16-10-9-15(19(23)13-16)8-5-14-6-11-17(12-7-14)26(24,25)20-4-2-1-3-18(20)22/h1-4,6-7,9-16H,5,8H2;1-4,6-7,9-13H,5,8H2
InChIKeyAXQXTRHLLNUUDS-UHFFFAOYSA-N
XLogP9.49
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.87
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-1-[2-[4-(2-fluorophenyl)sulfonylphenyl]ethyl]benzene;1-[2-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]sulfonylphenyl]imidazole?
The IUPAC name of 2,4-difluoro-1-[2-[4-(2-fluorophenyl)sulfonylphenyl]ethyl]benzene;1-[2-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]sulfonylphenyl]imidazole (CID 69351431) is 2,4-difluoro-1-[2-[4-(2-fluorophenyl)sulfonylphenyl]ethyl]benzene;1-[2-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]sulfonylphenyl]imidazole.
What is the SMILES notation for 2,4-difluoro-1-[2-[4-(2-fluorophenyl)sulfonylphenyl]ethyl]benzene;1-[2-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]sulfonylphenyl]imidazole?
The canonical SMILES for 2,4-difluoro-1-[2-[4-(2-fluorophenyl)sulfonylphenyl]ethyl]benzene;1-[2-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]sulfonylphenyl]imidazole is O=S(=O)(c1ccc(CCc2ccc(F)cc2F)cc1)c1ccccc1-n1ccnc1.O=S(=O)(c1ccc(CCc2ccc(F)cc2F)cc1)c1ccccc1F.
What is the InChIKey of 2,4-difluoro-1-[2-[4-(2-fluorophenyl)sulfonylphenyl]ethyl]benzene;1-[2-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]sulfonylphenyl]imidazole?
The InChIKey is AXQXTRHLLNUUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O2S.C20H15F3O2S/c24-19-10-9-18(21(25)15-19)8-5-17-6-11-20(12-7-17)30(28,29)23-4-2-1-3-22(23)27-14-13-26-16-27;21-16-10-9-15(19(23)13-16)8-5-14-6-11-17(12-7-14)26(24,25)20-4-2-1-3-18(20)22/h1-4,6-7,9-16H,5,8H2;1-4,6-7,9-13H,5,8H2.
What are the key properties of 2,4-difluoro-1-[2-[4-(2-fluorophenyl)sulfonylphenyl]ethyl]benzene;1-[2-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]sulfonylphenyl]imidazole?
2,4-difluoro-1-[2-[4-(2-fluorophenyl)sulfonylphenyl]ethyl]benzene;1-[2-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]sulfonylphenyl]imidazole has a molecular weight of 800.87 g/mol, XLogP of 9.49, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-1-[2-[4-(2-fluorophenyl)sulfonylphenyl]ethyl]benzene;1-[2-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]sulfonylphenyl]imidazole is sourced from PubChem (CID 69351431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).