1-[2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,7,7a-tetrahydroisoindol-5-yl]ethanone

C23H23NO3S — CID 73009711

IUPAC1-[2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,7,7a-tetrahydroisoindol-5-yl]ethanone
SMILESCC(=O)C1=C(c2ccccc2)CC2CN(S(=O)(=O)c3ccc(C)cc3)CC2=C1
InChIInChI=1S/C23H23NO3S/c1-16-8-10-21(11-9-16)28(26,27)24-14-19-12-22(17(2)25)23(13-20(19)15-24)18-6-4-3-5-7-18/h3-12,20H,13-15H2,1-2H3
InChIKeyPHVODXPVYUIDBM-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.99
Rot. Bonds4

About 1-[2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,7,7a-tetrahydroisoindol-5-yl]ethanone

1-[2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,7,7a-tetrahydroisoindol-5-yl]ethanone (PubChem CID 73009711) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,7,7a-tetrahydroisoindol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,7,7a-tetrahydroisoindol-5-yl]ethanone
PubChem CID73009711
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name1-[2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,7,7a-tetrahydroisoindol-5-yl]ethanone
SMILESCC(=O)C1=C(c2ccccc2)CC2CN(S(=O)(=O)c3ccc(C)cc3)CC2=C1
InChIInChI=1S/C23H23NO3S/c1-16-8-10-21(11-9-16)28(26,27)24-14-19-12-22(17(2)25)23(13-20(19)15-24)18-6-4-3-5-7-18/h3-12,20H,13-15H2,1-2H3
InChIKeyPHVODXPVYUIDBM-UHFFFAOYSA-N
XLogP3.99
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8a-benzyl-2-tosyl-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442926
1-[1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51358989
1-[1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 6609985
1-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11639263
1-[2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11639374
1-[2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51359004
1-[1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51359256
N,N-diethyl-4-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]benzenesulfonamide
CID 24232033
2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
1-[(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 147657959
3-[(4-Fluorophenyl)methyl]-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11739461
3-[Fluoro(phenyl)methylidene]-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 75607168

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,7,7a-tetrahydroisoindol-5-yl]ethanone?
The IUPAC name of 1-[2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,7,7a-tetrahydroisoindol-5-yl]ethanone (CID 73009711) is 1-[2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,7,7a-tetrahydroisoindol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,7,7a-tetrahydroisoindol-5-yl]ethanone?
The canonical SMILES for 1-[2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,7,7a-tetrahydroisoindol-5-yl]ethanone is CC(=O)C1=C(c2ccccc2)CC2CN(S(=O)(=O)c3ccc(C)cc3)CC2=C1.
What is the InChIKey of 1-[2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,7,7a-tetrahydroisoindol-5-yl]ethanone?
The InChIKey is PHVODXPVYUIDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-16-8-10-21(11-9-16)28(26,27)24-14-19-12-22(17(2)25)23(13-20(19)15-24)18-6-4-3-5-7-18/h3-12,20H,13-15H2,1-2H3.
What are the key properties of 1-[2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,7,7a-tetrahydroisoindol-5-yl]ethanone?
1-[2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,7,7a-tetrahydroisoindol-5-yl]ethanone has a molecular weight of 393.51 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,7,7a-tetrahydroisoindol-5-yl]ethanone is sourced from PubChem (CID 73009711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).