1-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-methylsulfonylphenyl]ethanone

C17H23NO3S — CID 75476504

IUPAC1-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-methylsulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(C)(=O)=O)c(N2CC3CCCCC3C2)c1
InChIInChI=1S/C17H23NO3S/c1-12(19)13-7-8-17(22(2,20)21)16(9-13)18-10-14-5-3-4-6-15(14)11-18/h7-9,14-15H,3-6,10-11H2,1-2H3
InChIKeyUNLLDIBULVJZOM-UHFFFAOYSA-N
MW321.44 g/mol
LogP2.92
Rot. Bonds3

About 1-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-methylsulfonylphenyl]ethanone

1-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-methylsulfonylphenyl]ethanone (PubChem CID 75476504) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-methylsulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-methylsulfonylphenyl]ethanone
PubChem CID75476504
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name1-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-methylsulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(C)(=O)=O)c(N2CC3CCCCC3C2)c1
InChIInChI=1S/C17H23NO3S/c1-12(19)13-7-8-17(22(2,20)21)16(9-13)18-10-14-5-3-4-6-15(14)11-18/h7-9,14-15H,3-6,10-11H2,1-2H3
InChIKeyUNLLDIBULVJZOM-UHFFFAOYSA-N
XLogP2.92
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-methylsulfonylphenyl]ethanone?
The IUPAC name of 1-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-methylsulfonylphenyl]ethanone (CID 75476504) is 1-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-methylsulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-methylsulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-methylsulfonylphenyl]ethanone is CC(=O)c1ccc(S(C)(=O)=O)c(N2CC3CCCCC3C2)c1.
What is the InChIKey of 1-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-methylsulfonylphenyl]ethanone?
The InChIKey is UNLLDIBULVJZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-12(19)13-7-8-17(22(2,20)21)16(9-13)18-10-14-5-3-4-6-15(14)11-18/h7-9,14-15H,3-6,10-11H2,1-2H3.
What are the key properties of 1-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-methylsulfonylphenyl]ethanone?
1-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-methylsulfonylphenyl]ethanone has a molecular weight of 321.44 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-methylsulfonylphenyl]ethanone is sourced from PubChem (CID 75476504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).