5,11-bis[(4-fluoro-3-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione

C28H20F2N2O6S2 — CID 2353856

IUPAC5,11-bis[(4-fluoro-3-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione
SMILESCc1cc(S(=O)(=O)N2C(=O)c3ccccc3N(S(=O)(=O)c3ccc(F)c(C)c3)C(=O)c3ccccc32)ccc1F
InChIInChI=1S/C28H20F2N2O6S2/c1-17-15-19(11-13-23(17)29)39(35,36)31-25-9-5-3-7-21(25)28(34)32(26-10-6-4-8-22(26)27(31)33)40(37,38)20-12-14-24(30)18(2)16-20/h3-16H,1-2H3
InChIKeyIBOHIFCWRGDSGT-UHFFFAOYSA-N
MW582.61 g/mol
LogP4.97
Rot. Bonds4

About 5,11-bis[(4-fluoro-3-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione

5,11-bis[(4-fluoro-3-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione (PubChem CID 2353856) has the molecular formula C28H20F2N2O6S2 and a molecular weight of 582.61 g/mol. Its IUPAC name is 5,11-bis[(4-fluoro-3-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione.

Molecular Properties

Compound Name5,11-bis[(4-fluoro-3-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione
PubChem CID2353856
Molecular FormulaC28H20F2N2O6S2
Molecular Weight582.61 g/mol
Exact Mass582.07
IUPAC Name5,11-bis[(4-fluoro-3-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione
SMILESCc1cc(S(=O)(=O)N2C(=O)c3ccccc3N(S(=O)(=O)c3ccc(F)c(C)c3)C(=O)c3ccccc32)ccc1F
InChIInChI=1S/C28H20F2N2O6S2/c1-17-15-19(11-13-23(17)29)39(35,36)31-25-9-5-3-7-21(25)28(34)32(26-10-6-4-8-22(26)27(31)33)40(37,38)20-12-14-24(30)18(2)16-20/h3-16H,1-2H3
InChIKeyIBOHIFCWRGDSGT-UHFFFAOYSA-N
XLogP4.97
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.61
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5,11-bis[(2-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione
CID 1381888
ethyl-(4-fluoro-3-methylphenyl)-imino-oxo-λ6-sulfane
CID 135226970
1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylpiperazine
CID 43845541
1-(4-fluoro-3-methylphenyl)sulfonyl-6-methyl-2,3-dihydroquinolin-4-one
CID 110406435
(4-fluoro-3-methylphenyl)sulfonylmethanol
CID 117036683
1-(4-fluoro-3-methylphenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 110868573
1-(4-fluoro-3-methylphenyl)sulfonyl-3,5-dimethylpyrazole
CID 39730131
1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 155823226
1-(4-fluoro-3-methylphenyl)sulfonyl-2-methylimidazole
CID 16805051
4-(3-chlorophenoxy)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidine
CID 110358899
4-(4-fluoro-3-methylphenyl)sulfonyl-3-(2-methylphenyl)piperazin-2-one
CID 110657265
1-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 119978268

Frequently Asked Questions

What is the IUPAC name of 5,11-bis[(4-fluoro-3-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione?
The IUPAC name of 5,11-bis[(4-fluoro-3-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione (CID 2353856) is 5,11-bis[(4-fluoro-3-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione.
What is the SMILES notation for 5,11-bis[(4-fluoro-3-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione?
The canonical SMILES for 5,11-bis[(4-fluoro-3-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione is Cc1cc(S(=O)(=O)N2C(=O)c3ccccc3N(S(=O)(=O)c3ccc(F)c(C)c3)C(=O)c3ccccc32)ccc1F.
What is the InChIKey of 5,11-bis[(4-fluoro-3-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione?
The InChIKey is IBOHIFCWRGDSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N2O6S2/c1-17-15-19(11-13-23(17)29)39(35,36)31-25-9-5-3-7-21(25)28(34)32(26-10-6-4-8-22(26)27(31)33)40(37,38)20-12-14-24(30)18(2)16-20/h3-16H,1-2H3.
What are the key properties of 5,11-bis[(4-fluoro-3-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione?
5,11-bis[(4-fluoro-3-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione has a molecular weight of 582.61 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-bis[(4-fluoro-3-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione is sourced from PubChem (CID 2353856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).