7-bromo-3,3,5-trimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline

C12H17BrN2O2S — CID 84646388

IUPAC7-bromo-3,3,5-trimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline
SMILESCc1cc(Br)cc2c1N(S(C)(=O)=O)C(C)(C)CN2
InChIInChI=1S/C12H17BrN2O2S/c1-8-5-9(13)6-10-11(8)15(18(4,16)17)12(2,3)7-14-10/h5-6,14H,7H2,1-4H3
InChIKeyLUWHCSMYILOQQX-UHFFFAOYSA-N
MW333.25 g/mol
LogP2.73
Rot. Bonds1

About 7-bromo-3,3,5-trimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline

7-bromo-3,3,5-trimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline (PubChem CID 84646388) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 7-bromo-3,3,5-trimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline.

Molecular Properties

Compound Name7-bromo-3,3,5-trimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline
PubChem CID84646388
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name7-bromo-3,3,5-trimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline
SMILESCc1cc(Br)cc2c1N(S(C)(=O)=O)C(C)(C)CN2
InChIInChI=1S/C12H17BrN2O2S/c1-8-5-9(13)6-10-11(8)15(18(4,16)17)12(2,3)7-14-10/h5-6,14H,7H2,1-4H3
InChIKeyLUWHCSMYILOQQX-UHFFFAOYSA-N
XLogP2.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,3,5-trimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline?
The IUPAC name of 7-bromo-3,3,5-trimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline (CID 84646388) is 7-bromo-3,3,5-trimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline.
What is the SMILES notation for 7-bromo-3,3,5-trimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline?
The canonical SMILES for 7-bromo-3,3,5-trimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline is Cc1cc(Br)cc2c1N(S(C)(=O)=O)C(C)(C)CN2.
What is the InChIKey of 7-bromo-3,3,5-trimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline?
The InChIKey is LUWHCSMYILOQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-8-5-9(13)6-10-11(8)15(18(4,16)17)12(2,3)7-14-10/h5-6,14H,7H2,1-4H3.
What are the key properties of 7-bromo-3,3,5-trimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline?
7-bromo-3,3,5-trimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline has a molecular weight of 333.25 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,3,5-trimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline is sourced from PubChem (CID 84646388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).