1-[(2S)-2-methyl-4-[3-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

C18H29F3N2O3S — CID 140684516

IUPAC1-[(2S)-2-methyl-4-[3-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCCCC2N(S(=O)(=O)C2CCCC(C(F)(F)F)C2)C[C@@H]1C
InChIInChI=1S/C18H29F3N2O3S/c1-12-11-22(16-8-3-4-9-17(16)23(12)13(2)24)27(25,26)15-7-5-6-14(10-15)18(19,20)21/h12,14-17H,3-11H2,1-2H3/t12-,14?,15?,16?,17?/m0/s1
InChIKeyIVLOUOXTJUQYKG-NICGVCSZSA-N
MW410.50 g/mol
LogP3.30
Rot. Bonds2

About 1-[(2S)-2-methyl-4-[3-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

1-[(2S)-2-methyl-4-[3-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 140684516) has the molecular formula C18H29F3N2O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-4-[3-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-methyl-4-[3-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID140684516
Molecular FormulaC18H29F3N2O3S
Molecular Weight410.50 g/mol
Exact Mass410.19
IUPAC Name1-[(2S)-2-methyl-4-[3-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCCCC2N(S(=O)(=O)C2CCCC(C(F)(F)F)C2)C[C@@H]1C
InChIInChI=1S/C18H29F3N2O3S/c1-12-11-22(16-8-3-4-9-17(16)23(12)13(2)24)27(25,26)15-7-5-6-14(10-15)18(19,20)21/h12,14-17H,3-11H2,1-2H3/t12-,14?,15?,16?,17?/m0/s1
InChIKeyIVLOUOXTJUQYKG-NICGVCSZSA-N
XLogP3.30
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-4-[3-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-methyl-4-[3-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 140684516) is 1-[(2S)-2-methyl-4-[3-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-methyl-4-[3-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-methyl-4-[3-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is CC(=O)N1C2CCCCC2N(S(=O)(=O)C2CCCC(C(F)(F)F)C2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-2-methyl-4-[3-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is IVLOUOXTJUQYKG-NICGVCSZSA-N. The full InChI is InChI=1S/C18H29F3N2O3S/c1-12-11-22(16-8-3-4-9-17(16)23(12)13(2)24)27(25,26)15-7-5-6-14(10-15)18(19,20)21/h12,14-17H,3-11H2,1-2H3/t12-,14?,15?,16?,17?/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-4-[3-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[(2S)-2-methyl-4-[3-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 410.50 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-4-[3-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 140684516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).