1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-6-yl]ethanone

C27H27NO3S — CID 139249398

IUPAC1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-6-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)C(c1ccccc1)C1CN(S(=O)(=O)c3ccc(C)cc3)CC1C2
InChIInChI=1S/C27H27NO3S/c1-18-8-12-24(13-9-18)32(30,31)28-16-23-14-22-11-10-21(19(2)29)15-25(22)27(26(23)17-28)20-6-4-3-5-7-20/h3-13,15,23,26-27H,14,16-17H2,1-2H3
InChIKeyHIQWPTQCBXHAHC-UHFFFAOYSA-N
MW445.58 g/mol
LogP4.82
Rot. Bonds4

About 1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-6-yl]ethanone

1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-6-yl]ethanone (PubChem CID 139249398) has the molecular formula C27H27NO3S and a molecular weight of 445.58 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-6-yl]ethanone
PubChem CID139249398
Molecular FormulaC27H27NO3S
Molecular Weight445.58 g/mol
Exact Mass445.17
IUPAC Name1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-6-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)C(c1ccccc1)C1CN(S(=O)(=O)c3ccc(C)cc3)CC1C2
InChIInChI=1S/C27H27NO3S/c1-18-8-12-24(13-9-18)32(30,31)28-16-23-14-22-11-10-21(19(2)29)15-25(22)27(26(23)17-28)20-6-4-3-5-7-20/h3-13,15,23,26-27H,14,16-17H2,1-2H3
InChIKeyHIQWPTQCBXHAHC-UHFFFAOYSA-N
XLogP4.82
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S,2R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]-1-phenylethanone
CID 42627953
4,9-Dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione
CID 162656330
2-(4-Methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione
CID 162658519
1-((4-Methylpiperidin-1-yl)sulfonyl)anthracene-9,10-dione
CID 3638716
[(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)-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
1-[2-(4-Methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone
CID 89904274
1-[2-(4-Methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone
CID 89904308
2-(Pyrrolidin-1-ylsulfonyl)anthracene-9,10-dione
CID 550738
F0914-0682
CID 2838197

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-6-yl]ethanone?
The IUPAC name of 1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-6-yl]ethanone (CID 139249398) is 1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-6-yl]ethanone.
What is the SMILES notation for 1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-6-yl]ethanone?
The canonical SMILES for 1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-6-yl]ethanone is CC(=O)c1ccc2c(c1)C(c1ccccc1)C1CN(S(=O)(=O)c3ccc(C)cc3)CC1C2.
What is the InChIKey of 1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-6-yl]ethanone?
The InChIKey is HIQWPTQCBXHAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3S/c1-18-8-12-24(13-9-18)32(30,31)28-16-23-14-22-11-10-21(19(2)29)15-25(22)27(26(23)17-28)20-6-4-3-5-7-20/h3-13,15,23,26-27H,14,16-17H2,1-2H3.
What are the key properties of 1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-6-yl]ethanone?
1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-6-yl]ethanone has a molecular weight of 445.58 g/mol, XLogP of 4.82, 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-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-6-yl]ethanone is sourced from PubChem (CID 139249398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).