2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline

C20H18F4N4O2S — CID 53052264

IUPAC2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCN(c2nc3ccccc3nc2C(F)(F)F)CC1
InChIInChI=1S/C20H18F4N4O2S/c1-13-6-7-14(21)12-17(13)31(29,30)28-10-8-27(9-11-28)19-18(20(22,23)24)25-15-4-2-3-5-16(15)26-19/h2-7,12H,8-11H2,1H3
InChIKeyCIVHOVGMUHPLFH-UHFFFAOYSA-N
MW454.45 g/mol
LogP3.61
Rot. Bonds3

About 2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline

2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline (PubChem CID 53052264) has the molecular formula C20H18F4N4O2S and a molecular weight of 454.45 g/mol. Its IUPAC name is 2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline.

Molecular Properties

Compound Name2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline
PubChem CID53052264
Molecular FormulaC20H18F4N4O2S
Molecular Weight454.45 g/mol
Exact Mass454.11
IUPAC Name2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCN(c2nc3ccccc3nc2C(F)(F)F)CC1
InChIInChI=1S/C20H18F4N4O2S/c1-13-6-7-14(21)12-17(13)31(29,30)28-10-8-27(9-11-28)19-18(20(22,23)24)25-15-4-2-3-5-16(15)26-19/h2-7,12H,8-11H2,1H3
InChIKeyCIVHOVGMUHPLFH-UHFFFAOYSA-N
XLogP3.61
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline
CID 53052250
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)quinoxaline
CID 22331907
4-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]thieno[3,2-d]pyrimidine
CID 126792769
1-(3,4-dichlorophenyl)-4-(5-fluoro-2-methylphenyl)sulfonylpiperazine
CID 3456966
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methylquinoxaline
CID 31007687
2-piperidin-1-yl-3-(trifluoromethyl)quinoxaline
CID 4992006
1-(5-fluoro-2-methylphenyl)sulfonyl-4-(1-phenylethyl)piperazine
CID 46100949
1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine
CID 145499915
1-(5-fluoro-2-methylphenyl)sulfonyl-4-(2-phenylethyl)piperazine
CID 39627744
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylquinazoline
CID 2491762
1-(5-fluoro-2-methylphenyl)sulfonyl-4-(3-methyl-4-pyridinyl)-1,4-diazepane
CID 131938200
4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
CID 80672227

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline?
The IUPAC name of 2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline (CID 53052264) is 2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline.
What is the SMILES notation for 2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline?
The canonical SMILES for 2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline is Cc1ccc(F)cc1S(=O)(=O)N1CCN(c2nc3ccccc3nc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline?
The InChIKey is CIVHOVGMUHPLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O2S/c1-13-6-7-14(21)12-17(13)31(29,30)28-10-8-27(9-11-28)19-18(20(22,23)24)25-15-4-2-3-5-16(15)26-19/h2-7,12H,8-11H2,1H3.
What are the key properties of 2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline?
2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline has a molecular weight of 454.45 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline is sourced from PubChem (CID 53052264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).