2-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]-N-methylethanamine

C18H19BrF3N3O2S — CID 155021241

IUPAC2-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]-N-methylethanamine
SMILESCNCCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(Br)ccc21
InChIInChI=1S/C18H19BrF3N3O2S/c1-23-7-8-24-9-10-25(17-12-14(19)5-6-16(17)24)28(26,27)15-4-2-3-13(11-15)18(20,21)22/h2-6,11-12,23H,7-10H2,1H3
InChIKeyQQKBEOPCAVRHPU-UHFFFAOYSA-N
MW478.33 g/mol
LogP3.70
Rot. Bonds5

About 2-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]-N-methylethanamine

2-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]-N-methylethanamine (PubChem CID 155021241) has the molecular formula C18H19BrF3N3O2S and a molecular weight of 478.33 g/mol. Its IUPAC name is 2-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]-N-methylethanamine
PubChem CID155021241
Molecular FormulaC18H19BrF3N3O2S
Molecular Weight478.33 g/mol
Exact Mass477.03
IUPAC Name2-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]-N-methylethanamine
SMILESCNCCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(Br)ccc21
InChIInChI=1S/C18H19BrF3N3O2S/c1-23-7-8-24-9-10-25(17-12-14(19)5-6-16(17)24)28(26,27)15-4-2-3-13(11-15)18(20,21)22/h2-6,11-12,23H,7-10H2,1H3
InChIKeyQQKBEOPCAVRHPU-UHFFFAOYSA-N
XLogP3.70
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]-N-methylethanamine?
The IUPAC name of 2-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]-N-methylethanamine (CID 155021241) is 2-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]-N-methylethanamine.
What is the SMILES notation for 2-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]-N-methylethanamine?
The canonical SMILES for 2-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]-N-methylethanamine is CNCCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(Br)ccc21.
What is the InChIKey of 2-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]-N-methylethanamine?
The InChIKey is QQKBEOPCAVRHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF3N3O2S/c1-23-7-8-24-9-10-25(17-12-14(19)5-6-16(17)24)28(26,27)15-4-2-3-13(11-15)18(20,21)22/h2-6,11-12,23H,7-10H2,1H3.
What are the key properties of 2-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]-N-methylethanamine?
2-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]-N-methylethanamine has a molecular weight of 478.33 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]-N-methylethanamine is sourced from PubChem (CID 155021241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).