1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indazol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline

C17H21F3N4O2S — CID 121326760

IUPAC1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indazol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline
SMILESCS(=O)(=O)N1CCN(c2cc(C(F)(F)F)cc3[nH]ncc23)C2CCCCC21
InChIInChI=1S/C17H21F3N4O2S/c1-27(25,26)24-7-6-23(14-4-2-3-5-15(14)24)16-9-11(17(18,19)20)8-13-12(16)10-21-22-13/h8-10,14-15H,2-7H2,1H3,(H,21,22)
InChIKeyLYULDLGYGRIIMN-UHFFFAOYSA-N
MW402.44 g/mol
LogP2.97
Rot. Bonds2

About 1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indazol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline

1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indazol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline (PubChem CID 121326760) has the molecular formula C17H21F3N4O2S and a molecular weight of 402.44 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indazol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline.

Molecular Properties

Compound Name1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indazol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline
PubChem CID121326760
Molecular FormulaC17H21F3N4O2S
Molecular Weight402.44 g/mol
Exact Mass402.13
IUPAC Name1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indazol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline
SMILESCS(=O)(=O)N1CCN(c2cc(C(F)(F)F)cc3[nH]ncc23)C2CCCCC21
InChIInChI=1S/C17H21F3N4O2S/c1-27(25,26)24-7-6-23(14-4-2-3-5-15(14)24)16-9-11(17(18,19)20)8-13-12(16)10-21-22-13/h8-10,14-15H,2-7H2,1H3,(H,21,22)
InChIKeyLYULDLGYGRIIMN-UHFFFAOYSA-N
XLogP2.97
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indazol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The IUPAC name of 1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indazol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline (CID 121326760) is 1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indazol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline.
What is the SMILES notation for 1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indazol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The canonical SMILES for 1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indazol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline is CS(=O)(=O)N1CCN(c2cc(C(F)(F)F)cc3[nH]ncc23)C2CCCCC21.
What is the InChIKey of 1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indazol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The InChIKey is LYULDLGYGRIIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2S/c1-27(25,26)24-7-6-23(14-4-2-3-5-15(14)24)16-9-11(17(18,19)20)8-13-12(16)10-21-22-13/h8-10,14-15H,2-7H2,1H3,(H,21,22).
What are the key properties of 1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indazol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline?
1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indazol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline has a molecular weight of 402.44 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indazol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline is sourced from PubChem (CID 121326760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).