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

C19H19F3N2O2S — CID 3811411

IUPAC5-benzylsulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
SMILESO=S(=O)(Cc1ccccc1)N1CC2CCCN2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H19F3N2O2S/c20-19(21,22)15-8-9-17-18(11-15)24(12-16-7-4-10-23(16)17)27(25,26)13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2
InChIKeyUQFDPTUJFWDKDN-UHFFFAOYSA-N
MW396.43 g/mol
LogP4.02
Rot. Bonds3

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

5-benzylsulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline (PubChem CID 3811411) has the molecular formula C19H19F3N2O2S and a molecular weight of 396.43 g/mol. Its IUPAC name is 5-benzylsulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline.

Molecular Properties

Compound Name5-benzylsulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
PubChem CID3811411
Molecular FormulaC19H19F3N2O2S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Name5-benzylsulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
SMILESO=S(=O)(Cc1ccccc1)N1CC2CCCN2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H19F3N2O2S/c20-19(21,22)15-8-9-17-18(11-15)24(12-16-7-4-10-23(16)17)27(25,26)13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2
InChIKeyUQFDPTUJFWDKDN-UHFFFAOYSA-N
XLogP4.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR)-5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
CID 6558107
(3aR)-5-(4-iodophenyl)sulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
CID 40822523
(3aR)-5-(5-chloro-2-methoxyphenyl)sulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
CID 40822525
thiophen-2-yl-[7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]methanone
CID 3803286
(3S)-1-benzylsulfonylpiperidin-3-ol
CID 92966032
(3aS)-7-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
CID 155021247
(6aR)-5-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-6-one
CID 7084945
(3aS)-5-[(3-methoxyphenyl)methyl]-7-(trifluoromethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
CID 1473495
(2R,3R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine-3-carboxylic acid
CID 122105209
1-benzyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-3-carboxylic acid
CID 142990229
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
1-cyclopropyl-4-[(4-methylphenyl)methylsulfonyl]-2,3-dihydroquinoxaline
CID 110715223

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
The IUPAC name of 5-benzylsulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline (CID 3811411) is 5-benzylsulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline.
What is the SMILES notation for 5-benzylsulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
The canonical SMILES for 5-benzylsulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline is O=S(=O)(Cc1ccccc1)N1CC2CCCN2c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 5-benzylsulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
The InChIKey is UQFDPTUJFWDKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2S/c20-19(21,22)15-8-9-17-18(11-15)24(12-16-7-4-10-23(16)17)27(25,26)13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2.
What are the key properties of 5-benzylsulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
5-benzylsulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline has a molecular weight of 396.43 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline is sourced from PubChem (CID 3811411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).