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

C19H32F2N2O3S — CID 144846519

IUPAC1-[4-[3-(1,1-difluoroethyl)cyclohexyl]sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C(C)CN(S(=O)(=O)C2CCCC(C(C)(F)F)C2)C2CCCCC21
InChIInChI=1S/C19H32F2N2O3S/c1-13-12-22(17-9-4-5-10-18(17)23(13)14(2)24)27(25,26)16-8-6-7-15(11-16)19(3,20)21/h13,15-18H,4-12H2,1-3H3
InChIKeyVECLMZNOYSALMT-UHFFFAOYSA-N
MW406.54 g/mol
LogP3.39
Rot. Bonds3

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

1-[4-[3-(1,1-difluoroethyl)cyclohexyl]sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 144846519) has the molecular formula C19H32F2N2O3S and a molecular weight of 406.54 g/mol. Its IUPAC name is 1-[4-[3-(1,1-difluoroethyl)cyclohexyl]sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(1,1-difluoroethyl)cyclohexyl]sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID144846519
Molecular FormulaC19H32F2N2O3S
Molecular Weight406.54 g/mol
Exact Mass406.21
IUPAC Name1-[4-[3-(1,1-difluoroethyl)cyclohexyl]sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C(C)CN(S(=O)(=O)C2CCCC(C(C)(F)F)C2)C2CCCCC21
InChIInChI=1S/C19H32F2N2O3S/c1-13-12-22(17-9-4-5-10-18(17)23(13)14(2)24)27(25,26)16-8-6-7-15(11-16)19(3,20)21/h13,15-18H,4-12H2,1-3H3
InChIKeyVECLMZNOYSALMT-UHFFFAOYSA-N
XLogP3.39
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(1,1-difluoroethyl)cyclohexyl]sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(1,1-difluoroethyl)cyclohexyl]sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 144846519) is 1-[4-[3-(1,1-difluoroethyl)cyclohexyl]sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(1,1-difluoroethyl)cyclohexyl]sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(1,1-difluoroethyl)cyclohexyl]sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is CC(=O)N1C(C)CN(S(=O)(=O)C2CCCC(C(C)(F)F)C2)C2CCCCC21.
What is the InChIKey of 1-[4-[3-(1,1-difluoroethyl)cyclohexyl]sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is VECLMZNOYSALMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F2N2O3S/c1-13-12-22(17-9-4-5-10-18(17)23(13)14(2)24)27(25,26)16-8-6-7-15(11-16)19(3,20)21/h13,15-18H,4-12H2,1-3H3.
What are the key properties of 1-[4-[3-(1,1-difluoroethyl)cyclohexyl]sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[4-[3-(1,1-difluoroethyl)cyclohexyl]sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 406.54 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(1,1-difluoroethyl)cyclohexyl]sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 144846519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).