tert-butyl 2-[4-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yloxy]acetate

C25H30BrF3N2O5S — CID 155021188

About tert-butyl 2-[4-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yloxy]acetate

tert-butyl 2-[4-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yloxy]acetate (PubChem CID 155021188) has the molecular formula C25H30BrF3N2O5S and a molecular weight of 607.49 g/mol. Its IUPAC name is tert-butyl 2-[4-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yloxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yloxy]acetate
• PubChem CID: 155021188
• Molecular Formula: C25H30BrF3N2O5S
• Molecular Weight: 607.49 g/mol
• Exact Mass: 606.10
• IUPAC Name: tert-butyl 2-[4-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yloxy]acetate
• SMILES: CC(CCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(Br)ccc21)OCC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H30BrF3N2O5S/c1-17(35-16-23(32)36-24(2,3)4)10-11-30-12-13-31(22-15-19(26)8-9-21(22)30)37(33,34)20-7-5-6-18(14-20)25(27,28)29/h5-9,14-15,17H,10-13,16H2,1-4H3
• InChIKey: SVWOTOGGYIFTOT-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.49
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yloxy]acetate?

The IUPAC name of tert-butyl 2-[4-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yloxy]acetate (CID 155021188) is tert-butyl 2-[4-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yloxy]acetate.

What is the SMILES notation for tert-butyl 2-[4-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yloxy]acetate?

The canonical SMILES for tert-butyl 2-[4-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yloxy]acetate is CC(CCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(Br)ccc21)OCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[4-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yloxy]acetate?

The InChIKey is SVWOTOGGYIFTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrF3N2O5S/c1-17(35-16-23(32)36-24(2,3)4)10-11-30-12-13-31(22-15-19(26)8-9-21(22)30)37(33,34)20-7-5-6-18(14-20)25(27,28)29/h5-9,14-15,17H,10-13,16H2,1-4H3.

What are the key properties of tert-butyl 2-[4-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yloxy]acetate?

tert-butyl 2-[4-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yloxy]acetate has a molecular weight of 607.49 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yloxy]acetate is sourced from PubChem (CID 155021188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).