4-(4-bromo-2-fluoro-6-methylphenyl)sulfonyl-6-fluoro-5-methyl-2,3-dihydro-1H-quinoxaline

C16H15BrF2N2O2S — CID 170980842

IUPAC4-(4-bromo-2-fluoro-6-methylphenyl)sulfonyl-6-fluoro-5-methyl-2,3-dihydro-1H-quinoxaline
SMILESCc1cc(Br)cc(F)c1S(=O)(=O)N1CCNc2ccc(F)c(C)c21
InChIInChI=1S/C16H15BrF2N2O2S/c1-9-7-11(17)8-13(19)16(9)24(22,23)21-6-5-20-14-4-3-12(18)10(2)15(14)21/h3-4,7-8,20H,5-6H2,1-2H3
InChIKeyFVBBELKKZCSQPV-UHFFFAOYSA-N
MW417.28 g/mol
LogP3.96
Rot. Bonds2

About 4-(4-bromo-2-fluoro-6-methylphenyl)sulfonyl-6-fluoro-5-methyl-2,3-dihydro-1H-quinoxaline

4-(4-bromo-2-fluoro-6-methylphenyl)sulfonyl-6-fluoro-5-methyl-2,3-dihydro-1H-quinoxaline (PubChem CID 170980842) has the molecular formula C16H15BrF2N2O2S and a molecular weight of 417.28 g/mol. Its IUPAC name is 4-(4-bromo-2-fluoro-6-methylphenyl)sulfonyl-6-fluoro-5-methyl-2,3-dihydro-1H-quinoxaline.

Molecular Properties

Compound Name4-(4-bromo-2-fluoro-6-methylphenyl)sulfonyl-6-fluoro-5-methyl-2,3-dihydro-1H-quinoxaline
PubChem CID170980842
Molecular FormulaC16H15BrF2N2O2S
Molecular Weight417.28 g/mol
Exact Mass416.00
IUPAC Name4-(4-bromo-2-fluoro-6-methylphenyl)sulfonyl-6-fluoro-5-methyl-2,3-dihydro-1H-quinoxaline
SMILESCc1cc(Br)cc(F)c1S(=O)(=O)N1CCNc2ccc(F)c(C)c21
InChIInChI=1S/C16H15BrF2N2O2S/c1-9-7-11(17)8-13(19)16(9)24(22,23)21-6-5-20-14-4-3-12(18)10(2)15(14)21/h3-4,7-8,20H,5-6H2,1-2H3
InChIKeyFVBBELKKZCSQPV-UHFFFAOYSA-N
XLogP3.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluoro-6-methylphenyl)sulfonyl-6-fluoro-5-methyl-2,3-dihydro-1H-quinoxaline?
The IUPAC name of 4-(4-bromo-2-fluoro-6-methylphenyl)sulfonyl-6-fluoro-5-methyl-2,3-dihydro-1H-quinoxaline (CID 170980842) is 4-(4-bromo-2-fluoro-6-methylphenyl)sulfonyl-6-fluoro-5-methyl-2,3-dihydro-1H-quinoxaline.
What is the SMILES notation for 4-(4-bromo-2-fluoro-6-methylphenyl)sulfonyl-6-fluoro-5-methyl-2,3-dihydro-1H-quinoxaline?
The canonical SMILES for 4-(4-bromo-2-fluoro-6-methylphenyl)sulfonyl-6-fluoro-5-methyl-2,3-dihydro-1H-quinoxaline is Cc1cc(Br)cc(F)c1S(=O)(=O)N1CCNc2ccc(F)c(C)c21.
What is the InChIKey of 4-(4-bromo-2-fluoro-6-methylphenyl)sulfonyl-6-fluoro-5-methyl-2,3-dihydro-1H-quinoxaline?
The InChIKey is FVBBELKKZCSQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2N2O2S/c1-9-7-11(17)8-13(19)16(9)24(22,23)21-6-5-20-14-4-3-12(18)10(2)15(14)21/h3-4,7-8,20H,5-6H2,1-2H3.
What are the key properties of 4-(4-bromo-2-fluoro-6-methylphenyl)sulfonyl-6-fluoro-5-methyl-2,3-dihydro-1H-quinoxaline?
4-(4-bromo-2-fluoro-6-methylphenyl)sulfonyl-6-fluoro-5-methyl-2,3-dihydro-1H-quinoxaline has a molecular weight of 417.28 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluoro-6-methylphenyl)sulfonyl-6-fluoro-5-methyl-2,3-dihydro-1H-quinoxaline is sourced from PubChem (CID 170980842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).