2,3-bis[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione

C28H16F6N2O6S2 — CID 138699201

IUPAC2,3-bis[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione
SMILESO=C1c2ccccc2C(=O)c2nc(CS(=O)(=O)c3ccc(C(F)(F)F)cc3)c(CS(=O)(=O)c3ccc(C(F)(F)F)cc3)nc21
InChIInChI=1S/C28H16F6N2O6S2/c29-27(30,31)15-5-9-17(10-6-15)43(39,40)13-21-22(14-44(41,42)18-11-7-16(8-12-18)28(32,33)34)36-24-23(35-21)25(37)19-3-1-2-4-20(19)26(24)38/h1-12H,13-14H2
InChIKeyIKXYVDREEZAVCD-UHFFFAOYSA-N
MW654.57 g/mol
LogP5.24
Rot. Bonds6

About 2,3-bis[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione

2,3-bis[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione (PubChem CID 138699201) has the molecular formula C28H16F6N2O6S2 and a molecular weight of 654.57 g/mol. Its IUPAC name is 2,3-bis[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione.

Molecular Properties

Compound Name2,3-bis[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione
PubChem CID138699201
Molecular FormulaC28H16F6N2O6S2
Molecular Weight654.57 g/mol
Exact Mass654.04
IUPAC Name2,3-bis[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione
SMILESO=C1c2ccccc2C(=O)c2nc(CS(=O)(=O)c3ccc(C(F)(F)F)cc3)c(CS(=O)(=O)c3ccc(C(F)(F)F)cc3)nc21
InChIInChI=1S/C28H16F6N2O6S2/c29-27(30,31)15-5-9-17(10-6-15)43(39,40)13-21-22(14-44(41,42)18-11-7-16(8-12-18)28(32,33)34)36-24-23(35-21)25(37)19-3-1-2-4-20(19)26(24)38/h1-12H,13-14H2
InChIKeyIKXYVDREEZAVCD-UHFFFAOYSA-N
XLogP5.24
TPSA128.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.57
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]aniline
CID 106584599
1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene
CID 177388771
2-(benzenesulfonylmethyl)-3-chloro-5-(trifluoromethyl)pyridine
CID 1475890
2-[(2,3-difluoro-4-methylphenyl)sulfonylmethyl]-3-[(2,3,4-trifluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione
CID 160598952
2-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 53381751
1-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanone
CID 102266574
3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine
CID 106584879
4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine
CID 106584831
1-(cyclopropylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 106585567
1-phenyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethanone
CID 175018322
3-[(4-chlorophenyl)sulfonylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2743806
1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanol
CID 165397696

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione?
The IUPAC name of 2,3-bis[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione (CID 138699201) is 2,3-bis[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione.
What is the SMILES notation for 2,3-bis[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione?
The canonical SMILES for 2,3-bis[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione is O=C1c2ccccc2C(=O)c2nc(CS(=O)(=O)c3ccc(C(F)(F)F)cc3)c(CS(=O)(=O)c3ccc(C(F)(F)F)cc3)nc21.
What is the InChIKey of 2,3-bis[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione?
The InChIKey is IKXYVDREEZAVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F6N2O6S2/c29-27(30,31)15-5-9-17(10-6-15)43(39,40)13-21-22(14-44(41,42)18-11-7-16(8-12-18)28(32,33)34)36-24-23(35-21)25(37)19-3-1-2-4-20(19)26(24)38/h1-12H,13-14H2.
What are the key properties of 2,3-bis[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione?
2,3-bis[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione has a molecular weight of 654.57 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione is sourced from PubChem (CID 138699201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).