2-methoxy-6-methylsulfonyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline

C13H18N2O3S — CID 82007507

IUPAC2-methoxy-6-methylsulfonyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline
SMILESCOC1CC2CNc3c(cccc3S(C)(=O)=O)N2C1
InChIInChI=1S/C13H18N2O3S/c1-18-10-6-9-7-14-13-11(15(9)8-10)4-3-5-12(13)19(2,16)17/h3-5,9-10,14H,6-8H2,1-2H3
InChIKeyXGDANQGOWLWYPI-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.11
Rot. Bonds2

About 2-methoxy-6-methylsulfonyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline

2-methoxy-6-methylsulfonyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline (PubChem CID 82007507) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-methoxy-6-methylsulfonyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline.

Molecular Properties

Compound Name2-methoxy-6-methylsulfonyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline
PubChem CID82007507
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name2-methoxy-6-methylsulfonyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline
SMILESCOC1CC2CNc3c(cccc3S(C)(=O)=O)N2C1
InChIInChI=1S/C13H18N2O3S/c1-18-10-6-9-7-14-13-11(15(9)8-10)4-3-5-12(13)19(2,16)17/h3-5,9-10,14H,6-8H2,1-2H3
InChIKeyXGDANQGOWLWYPI-UHFFFAOYSA-N
XLogP1.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methoxy-6-methylsulfonyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-methylsulfonyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline?
The IUPAC name of 2-methoxy-6-methylsulfonyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline (CID 82007507) is 2-methoxy-6-methylsulfonyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline.
What is the SMILES notation for 2-methoxy-6-methylsulfonyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline?
The canonical SMILES for 2-methoxy-6-methylsulfonyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline is COC1CC2CNc3c(cccc3S(C)(=O)=O)N2C1.
What is the InChIKey of 2-methoxy-6-methylsulfonyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline?
The InChIKey is XGDANQGOWLWYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-18-10-6-9-7-14-13-11(15(9)8-10)4-3-5-12(13)19(2,16)17/h3-5,9-10,14H,6-8H2,1-2H3.
What are the key properties of 2-methoxy-6-methylsulfonyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline?
2-methoxy-6-methylsulfonyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline has a molecular weight of 282.37 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-methylsulfonyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline is sourced from PubChem (CID 82007507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).