7,14-bis(4-fluorophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide

C22H22F2N2O4S2 — CID 11762574

IUPAC7,14-bis(4-fluorophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide
SMILESO=S1(=O)CC2C(C1)N1C(c3ccc(F)cc3)C3CS(=O)(=O)CC3N1C2c1ccc(F)cc1
InChIInChI=1S/C22H22F2N2O4S2/c23-15-5-1-13(2-6-15)21-17-9-31(27,28)11-19(17)26-22(14-3-7-16(24)8-4-14)18-10-32(29,30)12-20(18)25(21)26/h1-8,17-22H,9-12H2
InChIKeyVBFPXJMEOSHEPY-UHFFFAOYSA-N
MW480.56 g/mol
LogP2.12
Rot. Bonds2

About 7,14-bis(4-fluorophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide

7,14-bis(4-fluorophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide (PubChem CID 11762574) has the molecular formula C22H22F2N2O4S2 and a molecular weight of 480.56 g/mol. Its IUPAC name is 7,14-bis(4-fluorophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide.

Molecular Properties

Compound Name7,14-bis(4-fluorophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide
PubChem CID11762574
Molecular FormulaC22H22F2N2O4S2
Molecular Weight480.56 g/mol
Exact Mass480.10
IUPAC Name7,14-bis(4-fluorophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide
SMILESO=S1(=O)CC2C(C1)N1C(c3ccc(F)cc3)C3CS(=O)(=O)CC3N1C2c1ccc(F)cc1
InChIInChI=1S/C22H22F2N2O4S2/c23-15-5-1-13(2-6-15)21-17-9-31(27,28)11-19(17)26-22(14-3-7-16(24)8-4-14)18-10-32(29,30)12-20(18)25(21)26/h1-8,17-22H,9-12H2
InChIKeyVBFPXJMEOSHEPY-UHFFFAOYSA-N
XLogP2.12
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7,14-bis(4-fluorophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide with MolForge

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Related Compounds

7,14-bis(4-nitrophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide
CID 10995070
(3aS,6aR)-3-(4-fluorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 6979920
(3aR,6aR)-3-(4-chlorophenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1250976
(3aS,6aS)-3-(4-fluorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 7119573
(3aR,6aR)-3-(4-chlorophenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 8014573
(3aS,6aS)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 7720406
3-(4-fluorophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4749551
(3aS,6aR)-3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223290
(3aR,6aR)-1-(4-fluorophenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223307
(2R,6R,7R,9S,13R,14R)-4,7,11,14-tetrakis(4-fluorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 11946518
(3aR,6aR)-3-(2-ethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7221041
(3aS,6aS)-3-(2-ethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7221038

Frequently Asked Questions

What is the IUPAC name of 7,14-bis(4-fluorophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide?
The IUPAC name of 7,14-bis(4-fluorophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide (CID 11762574) is 7,14-bis(4-fluorophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide.
What is the SMILES notation for 7,14-bis(4-fluorophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide?
The canonical SMILES for 7,14-bis(4-fluorophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide is O=S1(=O)CC2C(C1)N1C(c3ccc(F)cc3)C3CS(=O)(=O)CC3N1C2c1ccc(F)cc1.
What is the InChIKey of 7,14-bis(4-fluorophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide?
The InChIKey is VBFPXJMEOSHEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O4S2/c23-15-5-1-13(2-6-15)21-17-9-31(27,28)11-19(17)26-22(14-3-7-16(24)8-4-14)18-10-32(29,30)12-20(18)25(21)26/h1-8,17-22H,9-12H2.
What are the key properties of 7,14-bis(4-fluorophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide?
7,14-bis(4-fluorophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide has a molecular weight of 480.56 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,14-bis(4-fluorophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide is sourced from PubChem (CID 11762574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).