4-[(4-ethyl-7-fluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl)sulfonyl]-2,6-dimethylphenol

C21H21FN2O3S — CID 11711064

IUPAC4-[(4-ethyl-7-fluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl)sulfonyl]-2,6-dimethylphenol
SMILESCCC1c2cccn2-c2ccc(F)cc2N1S(=O)(=O)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C21H21FN2O3S/c1-4-17-18-6-5-9-23(18)19-8-7-15(22)12-20(19)24(17)28(26,27)16-10-13(2)21(25)14(3)11-16/h5-12,17,25H,4H2,1-3H3
InChIKeyJLJHIEMILNZHPT-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.60
Rot. Bonds3

About 4-[(4-ethyl-7-fluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl)sulfonyl]-2,6-dimethylphenol

4-[(4-ethyl-7-fluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl)sulfonyl]-2,6-dimethylphenol (PubChem CID 11711064) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[(4-ethyl-7-fluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl)sulfonyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[(4-ethyl-7-fluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl)sulfonyl]-2,6-dimethylphenol
PubChem CID11711064
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name4-[(4-ethyl-7-fluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl)sulfonyl]-2,6-dimethylphenol
SMILESCCC1c2cccn2-c2ccc(F)cc2N1S(=O)(=O)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C21H21FN2O3S/c1-4-17-18-6-5-9-23(18)19-8-7-15(22)12-20(19)24(17)28(26,27)16-10-13(2)21(25)14(3)11-16/h5-12,17,25H,4H2,1-3H3
InChIKeyJLJHIEMILNZHPT-UHFFFAOYSA-N
XLogP4.60
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-7-fluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl)sulfonyl]-2,6-dimethylphenol?
The IUPAC name of 4-[(4-ethyl-7-fluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl)sulfonyl]-2,6-dimethylphenol (CID 11711064) is 4-[(4-ethyl-7-fluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl)sulfonyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[(4-ethyl-7-fluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl)sulfonyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[(4-ethyl-7-fluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl)sulfonyl]-2,6-dimethylphenol is CCC1c2cccn2-c2ccc(F)cc2N1S(=O)(=O)c1cc(C)c(O)c(C)c1.
What is the InChIKey of 4-[(4-ethyl-7-fluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl)sulfonyl]-2,6-dimethylphenol?
The InChIKey is JLJHIEMILNZHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-4-17-18-6-5-9-23(18)19-8-7-15(22)12-20(19)24(17)28(26,27)16-10-13(2)21(25)14(3)11-16/h5-12,17,25H,4H2,1-3H3.
What are the key properties of 4-[(4-ethyl-7-fluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl)sulfonyl]-2,6-dimethylphenol?
4-[(4-ethyl-7-fluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl)sulfonyl]-2,6-dimethylphenol has a molecular weight of 400.48 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-7-fluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl)sulfonyl]-2,6-dimethylphenol is sourced from PubChem (CID 11711064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).