5-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline

C19H19F3N2O2S — CID 3738326

IUPAC5-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
SMILESCc1ccc(S(=O)(=O)N2CC3CCCN3c3ccc(C(F)(F)F)cc32)cc1
InChIInChI=1S/C19H19F3N2O2S/c1-13-4-7-16(8-5-13)27(25,26)24-12-15-3-2-10-23(15)17-9-6-14(11-18(17)24)19(20,21)22/h4-9,11,15H,2-3,10,12H2,1H3
InChIKeyXCTPAYMTGVSIMD-UHFFFAOYSA-N
MW396.43 g/mol
LogP4.19
Rot. Bonds2

About 5-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline

5-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline (PubChem CID 3738326) has the molecular formula C19H19F3N2O2S and a molecular weight of 396.43 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
PubChem CID3738326
Molecular FormulaC19H19F3N2O2S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Name5-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
SMILESCc1ccc(S(=O)(=O)N2CC3CCCN3c3ccc(C(F)(F)F)cc32)cc1
InChIInChI=1S/C19H19F3N2O2S/c1-13-4-7-16(8-5-13)27(25,26)24-12-15-3-2-10-23(15)17-9-6-14(11-18(17)24)19(20,21)22/h4-9,11,15H,2-3,10,12H2,1H3
InChIKeyXCTPAYMTGVSIMD-UHFFFAOYSA-N
XLogP4.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline with MolForge

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Related Compounds

1-[(4-Methylphenyl)sulfonyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 2894909
5-(Methylsulfonyl)-8-(trifluoromethyl)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline
CID 3252126
5-[(4-Fluorophenyl)sulfonyl]-7-(trifluoromethyl)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline
CID 3551310
2-(Benzenesulfonyl)-5-(4-cyclobutylpiperazin-1-yl)-1,3-dihydroisoindole
CID 155541808
1-(Benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-2,3-dihydroindole
CID 155542198
1-(Benzenesulfonyl)-5-(4-methylpiperazin-1-yl)-2,3-dihydroindole
CID 155552356
2-(Benzenesulfonyl)-5-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole
CID 155552989
2-(Benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole
CID 155557986
1-(Benzenesulfonyl)-5-(4-ethylpiperazin-1-yl)-2,3-dihydroindole
CID 155559811
1-(p-Tolyl)-4-(p-tolylsulphonyl)piperazine
CID 740953
5-(Methylsulfonyl)-7-(trifluoromethyl)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline
CID 3822474
5-[(2,5-Dichlorophenyl)sulfonyl]-7-(trifluoromethyl)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline
CID 5165903

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
The IUPAC name of 5-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline (CID 3738326) is 5-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline.
What is the SMILES notation for 5-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
The canonical SMILES for 5-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline is Cc1ccc(S(=O)(=O)N2CC3CCCN3c3ccc(C(F)(F)F)cc32)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
The InChIKey is XCTPAYMTGVSIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2S/c1-13-4-7-16(8-5-13)27(25,26)24-12-15-3-2-10-23(15)17-9-6-14(11-18(17)24)19(20,21)22/h4-9,11,15H,2-3,10,12H2,1H3.
What are the key properties of 5-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
5-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline has a molecular weight of 396.43 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline is sourced from PubChem (CID 3738326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).