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

C18H15Cl2F3N2O2S — CID 5165903

IUPAC5-(2,5-dichlorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
SMILESO=S(=O)(c1cc(Cl)ccc1Cl)N1CC2CCCN2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H15Cl2F3N2O2S/c19-12-4-5-14(20)17(9-12)28(26,27)25-10-13-2-1-7-24(13)15-6-3-11(8-16(15)25)18(21,22)23/h3-6,8-9,13H,1-2,7,10H2
InChIKeyRZVFCIWLSOLYKR-UHFFFAOYSA-N
MW451.30 g/mol
LogP5.19
Rot. Bonds2

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

5-(2,5-dichlorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline (PubChem CID 5165903) has the molecular formula C18H15Cl2F3N2O2S and a molecular weight of 451.30 g/mol. Its IUPAC name is 5-(2,5-dichlorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline.

Molecular Properties

Compound Name5-(2,5-dichlorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
PubChem CID5165903
Molecular FormulaC18H15Cl2F3N2O2S
Molecular Weight451.30 g/mol
Exact Mass450.02
IUPAC Name5-(2,5-dichlorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
SMILESO=S(=O)(c1cc(Cl)ccc1Cl)N1CC2CCCN2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H15Cl2F3N2O2S/c19-12-4-5-14(20)17(9-12)28(26,27)25-10-13-2-1-7-24(13)15-6-3-11(8-16(15)25)18(21,22)23/h3-6,8-9,13H,1-2,7,10H2
InChIKeyRZVFCIWLSOLYKR-UHFFFAOYSA-N
XLogP5.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.30
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dichlorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
The IUPAC name of 5-(2,5-dichlorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline (CID 5165903) is 5-(2,5-dichlorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline.
What is the SMILES notation for 5-(2,5-dichlorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
The canonical SMILES for 5-(2,5-dichlorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline is O=S(=O)(c1cc(Cl)ccc1Cl)N1CC2CCCN2c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 5-(2,5-dichlorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
The InChIKey is RZVFCIWLSOLYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N2O2S/c19-12-4-5-14(20)17(9-12)28(26,27)25-10-13-2-1-7-24(13)15-6-3-11(8-16(15)25)18(21,22)23/h3-6,8-9,13H,1-2,7,10H2.
What are the key properties of 5-(2,5-dichlorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
5-(2,5-dichlorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline has a molecular weight of 451.30 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dichlorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline is sourced from PubChem (CID 5165903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).