7-methylsulfonyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline

C12H17N3O2S — CID 82007591

IUPAC7-methylsulfonyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline
SMILESCS(=O)(=O)c1cccc2c1NCC1CNCCN21
InChIInChI=1S/C12H17N3O2S/c1-18(16,17)11-4-2-3-10-12(11)14-8-9-7-13-5-6-15(9)10/h2-4,9,13-14H,5-8H2,1H3
InChIKeyYWFRFHTXJUNBBA-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.29
Rot. Bonds1

About 7-methylsulfonyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline

7-methylsulfonyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline (PubChem CID 82007591) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 7-methylsulfonyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline.

Molecular Properties

Compound Name7-methylsulfonyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline
PubChem CID82007591
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name7-methylsulfonyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline
SMILESCS(=O)(=O)c1cccc2c1NCC1CNCCN21
InChIInChI=1S/C12H17N3O2S/c1-18(16,17)11-4-2-3-10-12(11)14-8-9-7-13-5-6-15(9)10/h2-4,9,13-14H,5-8H2,1H3
InChIKeyYWFRFHTXJUNBBA-UHFFFAOYSA-N
XLogP0.29
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline?
The IUPAC name of 7-methylsulfonyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline (CID 82007591) is 7-methylsulfonyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline.
What is the SMILES notation for 7-methylsulfonyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline?
The canonical SMILES for 7-methylsulfonyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline is CS(=O)(=O)c1cccc2c1NCC1CNCCN21.
What is the InChIKey of 7-methylsulfonyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline?
The InChIKey is YWFRFHTXJUNBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-18(16,17)11-4-2-3-10-12(11)14-8-9-7-13-5-6-15(9)10/h2-4,9,13-14H,5-8H2,1H3.
What are the key properties of 7-methylsulfonyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline?
7-methylsulfonyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline has a molecular weight of 267.35 g/mol, XLogP of 0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfonyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline is sourced from PubChem (CID 82007591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).