1-[(4aS,8aS,9aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,4a,8a,9,9a-octahydrobenzo[f]isoindol-4-yl]ethanone

C21H25NO3S — CID 164667264

IUPAC1-[(4aS,8aS,9aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,4a,8a,9,9a-octahydrobenzo[f]isoindol-4-yl]ethanone
SMILESCC(=O)C1C2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2C[C@H]2C=CC=C[C@H]12
InChIInChI=1S/C21H25NO3S/c1-14-7-9-18(10-8-14)26(24,25)22-12-17-11-16-5-3-4-6-19(16)21(15(2)23)20(17)13-22/h3-10,16-17,19-21H,11-13H2,1-2H3/t16-,17+,19+,20?,21?/m1/s1
InChIKeyJSWIAYUDFZOKGM-XSLXLRSOSA-N
MW371.50 g/mol
LogP3.20
Rot. Bonds3

About 1-[(4aS,8aS,9aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,4a,8a,9,9a-octahydrobenzo[f]isoindol-4-yl]ethanone

1-[(4aS,8aS,9aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,4a,8a,9,9a-octahydrobenzo[f]isoindol-4-yl]ethanone (PubChem CID 164667264) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 1-[(4aS,8aS,9aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,4a,8a,9,9a-octahydrobenzo[f]isoindol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS,9aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,4a,8a,9,9a-octahydrobenzo[f]isoindol-4-yl]ethanone
PubChem CID164667264
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name1-[(4aS,8aS,9aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,4a,8a,9,9a-octahydrobenzo[f]isoindol-4-yl]ethanone
SMILESCC(=O)C1C2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2C[C@H]2C=CC=C[C@H]12
InChIInChI=1S/C21H25NO3S/c1-14-7-9-18(10-8-14)26(24,25)22-12-17-11-16-5-3-4-6-19(16)21(15(2)23)20(17)13-22/h3-10,16-17,19-21H,11-13H2,1-2H3/t16-,17+,19+,20?,21?/m1/s1
InChIKeyJSWIAYUDFZOKGM-XSLXLRSOSA-N
XLogP3.20
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4aS,8aS,9aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,4a,8a,9,9a-octahydrobenzo[f]isoindol-4-yl]ethanone with MolForge

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Related Compounds

4,9-Dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione
CID 162656330
2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930113
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930114
(3aR,7aS)-6,7-dibutyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518537
(3aR,7aS)-7-butyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518538
(3aR,7aS)-2-(4-methylphenyl)sulfonyl-6,7-diphenyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518539
[(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-methylphenyl)methanone
CID 139091582
4-Butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11450438
3-Benzyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 15421468
(3aR*,7aS*)-1-(p-Tolylsulfonyl)perhydroindol-2-one
CID 71168387
1-[2-(4-Methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone
CID 89904274

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS,9aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,4a,8a,9,9a-octahydrobenzo[f]isoindol-4-yl]ethanone?
The IUPAC name of 1-[(4aS,8aS,9aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,4a,8a,9,9a-octahydrobenzo[f]isoindol-4-yl]ethanone (CID 164667264) is 1-[(4aS,8aS,9aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,4a,8a,9,9a-octahydrobenzo[f]isoindol-4-yl]ethanone.
What is the SMILES notation for 1-[(4aS,8aS,9aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,4a,8a,9,9a-octahydrobenzo[f]isoindol-4-yl]ethanone?
The canonical SMILES for 1-[(4aS,8aS,9aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,4a,8a,9,9a-octahydrobenzo[f]isoindol-4-yl]ethanone is CC(=O)C1C2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2C[C@H]2C=CC=C[C@H]12.
What is the InChIKey of 1-[(4aS,8aS,9aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,4a,8a,9,9a-octahydrobenzo[f]isoindol-4-yl]ethanone?
The InChIKey is JSWIAYUDFZOKGM-XSLXLRSOSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-14-7-9-18(10-8-14)26(24,25)22-12-17-11-16-5-3-4-6-19(16)21(15(2)23)20(17)13-22/h3-10,16-17,19-21H,11-13H2,1-2H3/t16-,17+,19+,20?,21?/m1/s1.
What are the key properties of 1-[(4aS,8aS,9aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,4a,8a,9,9a-octahydrobenzo[f]isoindol-4-yl]ethanone?
1-[(4aS,8aS,9aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,4a,8a,9,9a-octahydrobenzo[f]isoindol-4-yl]ethanone has a molecular weight of 371.50 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS,9aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,4a,8a,9,9a-octahydrobenzo[f]isoindol-4-yl]ethanone is sourced from PubChem (CID 164667264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).