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

C18H16F4N2O2S — CID 3551310

IUPAC5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
SMILESO=S(=O)(c1ccc(F)cc1)N1CC2CCCN2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H16F4N2O2S/c19-13-4-6-15(7-5-13)27(25,26)24-11-14-2-1-9-23(14)16-8-3-12(10-17(16)24)18(20,21)22/h3-8,10,14H,1-2,9,11H2
InChIKeyDUFZLDQMWSIWOF-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.02
Rot. Bonds2

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

5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline (PubChem CID 3551310) has the molecular formula C18H16F4N2O2S and a molecular weight of 400.40 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
PubChem CID3551310
Molecular FormulaC18H16F4N2O2S
Molecular Weight400.40 g/mol
Exact Mass400.09
IUPAC Name5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
SMILESO=S(=O)(c1ccc(F)cc1)N1CC2CCCN2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H16F4N2O2S/c19-13-4-6-15(7-5-13)27(25,26)24-11-14-2-1-9-23(14)16-8-3-12(10-17(16)24)18(20,21)22/h3-8,10,14H,1-2,9,11H2
InChIKeyDUFZLDQMWSIWOF-UHFFFAOYSA-N
XLogP4.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
The IUPAC name of 5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline (CID 3551310) is 5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline.
What is the SMILES notation for 5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
The canonical SMILES for 5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline is O=S(=O)(c1ccc(F)cc1)N1CC2CCCN2c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
The InChIKey is DUFZLDQMWSIWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O2S/c19-13-4-6-15(7-5-13)27(25,26)24-11-14-2-1-9-23(14)16-8-3-12(10-17(16)24)18(20,21)22/h3-8,10,14H,1-2,9,11H2.
What are the key properties of 5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline has a molecular weight of 400.40 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline is sourced from PubChem (CID 3551310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).