2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline

C21H21F3N4O2S — CID 53052250

IUPAC2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(c3nc4ccccc4nc3C(F)(F)F)CC2)c1
InChIInChI=1S/C21H21F3N4O2S/c1-14-7-8-15(2)18(13-14)31(29,30)28-11-9-27(10-12-28)20-19(21(22,23)24)25-16-5-3-4-6-17(16)26-20/h3-8,13H,9-12H2,1-2H3
InChIKeyFLFDQBDOGYPRSR-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.78
Rot. Bonds3

About 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline

2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline (PubChem CID 53052250) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline
PubChem CID53052250
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(c3nc4ccccc4nc3C(F)(F)F)CC2)c1
InChIInChI=1S/C21H21F3N4O2S/c1-14-7-8-15(2)18(13-14)31(29,30)28-11-9-27(10-12-28)20-19(21(22,23)24)25-16-5-3-4-6-17(16)26-20/h3-8,13H,9-12H2,1-2H3
InChIKeyFLFDQBDOGYPRSR-UHFFFAOYSA-N
XLogP3.78
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline
CID 53052264
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylquinazoline
CID 2491762
1-(2,5-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 9111459
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 32678854
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)quinoxaline
CID 22331907
1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 113074855
1-(2-chlorophenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 26945221
N-cyclopropyl-3-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]quinoxalin-2-amine
CID 118308643
2-piperidin-1-yl-3-(trifluoromethyl)quinoxaline
CID 4992006
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone
CID 2608459
3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyridazine
CID 122341489
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 90507193

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline (CID 53052250) is 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline is Cc1ccc(C)c(S(=O)(=O)N2CCN(c3nc4ccccc4nc3C(F)(F)F)CC2)c1.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline?
The InChIKey is FLFDQBDOGYPRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S/c1-14-7-8-15(2)18(13-14)31(29,30)28-11-9-27(10-12-28)20-19(21(22,23)24)25-16-5-3-4-6-17(16)26-20/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline?
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline has a molecular weight of 450.49 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline is sourced from PubChem (CID 53052250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).