(3aR,9aS)-9a-(benzenesulfonyl)-2-benzyl-4-methylidene-3a,9-dihydro-3H-benzo[f]isoindol-1-one

C26H23NO3S — CID 102353780

IUPAC(3aR,9aS)-9a-(benzenesulfonyl)-2-benzyl-4-methylidene-3a,9-dihydro-3H-benzo[f]isoindol-1-one
SMILESC=C1c2ccccc2C[C@@]2(S(=O)(=O)c3ccccc3)C(=O)N(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C26H23NO3S/c1-19-23-15-9-8-12-21(23)16-26(31(29,30)22-13-6-3-7-14-22)24(19)18-27(25(26)28)17-20-10-4-2-5-11-20/h2-15,24H,1,16-18H2/t24-,26-/m0/s1
InChIKeySAENFXZWEDMEGZ-AHWVRZQESA-N
MW429.54 g/mol
LogP4.13
Rot. Bonds4

About (3aR,9aS)-9a-(benzenesulfonyl)-2-benzyl-4-methylidene-3a,9-dihydro-3H-benzo[f]isoindol-1-one

(3aR,9aS)-9a-(benzenesulfonyl)-2-benzyl-4-methylidene-3a,9-dihydro-3H-benzo[f]isoindol-1-one (PubChem CID 102353780) has the molecular formula C26H23NO3S and a molecular weight of 429.54 g/mol. Its IUPAC name is (3aR,9aS)-9a-(benzenesulfonyl)-2-benzyl-4-methylidene-3a,9-dihydro-3H-benzo[f]isoindol-1-one.

Molecular Properties

Compound Name(3aR,9aS)-9a-(benzenesulfonyl)-2-benzyl-4-methylidene-3a,9-dihydro-3H-benzo[f]isoindol-1-one
PubChem CID102353780
Molecular FormulaC26H23NO3S
Molecular Weight429.54 g/mol
Exact Mass429.14
IUPAC Name(3aR,9aS)-9a-(benzenesulfonyl)-2-benzyl-4-methylidene-3a,9-dihydro-3H-benzo[f]isoindol-1-one
SMILESC=C1c2ccccc2C[C@@]2(S(=O)(=O)c3ccccc3)C(=O)N(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C26H23NO3S/c1-19-23-15-9-8-12-21(23)16-26(31(29,30)22-13-6-3-7-14-22)24(19)18-27(25(26)28)17-20-10-4-2-5-11-20/h2-15,24H,1,16-18H2/t24-,26-/m0/s1
InChIKeySAENFXZWEDMEGZ-AHWVRZQESA-N
XLogP4.13
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

US10273259, Example 446
CID 122678659
US10273259, Example 610
CID 122678825
US10273259, Example 350
CID 122678913
2-[[2-(4-fluoro-2-methylphenyl)phenyl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-3H-isoindol-2-ium-1-one
CID 87600747
[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-cyclohexylmethanone
CID 132123297
1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]hexan-1-one
CID 132123568
1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-2-methylhexan-1-one
CID 132123569
1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-2-cyclohexylpropan-1-one
CID 132123874
1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-2-cyclohexylbutan-1-one
CID 138592480
1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-2-cyclohexylethanone
CID 139386988
(3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-phenylpyrrolidin-2-one
CID 134924580
2-Tosyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindol-1-one
CID 139085460

Frequently Asked Questions

What is the IUPAC name of (3aR,9aS)-9a-(benzenesulfonyl)-2-benzyl-4-methylidene-3a,9-dihydro-3H-benzo[f]isoindol-1-one?
The IUPAC name of (3aR,9aS)-9a-(benzenesulfonyl)-2-benzyl-4-methylidene-3a,9-dihydro-3H-benzo[f]isoindol-1-one (CID 102353780) is (3aR,9aS)-9a-(benzenesulfonyl)-2-benzyl-4-methylidene-3a,9-dihydro-3H-benzo[f]isoindol-1-one.
What is the SMILES notation for (3aR,9aS)-9a-(benzenesulfonyl)-2-benzyl-4-methylidene-3a,9-dihydro-3H-benzo[f]isoindol-1-one?
The canonical SMILES for (3aR,9aS)-9a-(benzenesulfonyl)-2-benzyl-4-methylidene-3a,9-dihydro-3H-benzo[f]isoindol-1-one is C=C1c2ccccc2C[C@@]2(S(=O)(=O)c3ccccc3)C(=O)N(Cc3ccccc3)C[C@@H]12.
What is the InChIKey of (3aR,9aS)-9a-(benzenesulfonyl)-2-benzyl-4-methylidene-3a,9-dihydro-3H-benzo[f]isoindol-1-one?
The InChIKey is SAENFXZWEDMEGZ-AHWVRZQESA-N. The full InChI is InChI=1S/C26H23NO3S/c1-19-23-15-9-8-12-21(23)16-26(31(29,30)22-13-6-3-7-14-22)24(19)18-27(25(26)28)17-20-10-4-2-5-11-20/h2-15,24H,1,16-18H2/t24-,26-/m0/s1.
What are the key properties of (3aR,9aS)-9a-(benzenesulfonyl)-2-benzyl-4-methylidene-3a,9-dihydro-3H-benzo[f]isoindol-1-one?
(3aR,9aS)-9a-(benzenesulfonyl)-2-benzyl-4-methylidene-3a,9-dihydro-3H-benzo[f]isoindol-1-one has a molecular weight of 429.54 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aS)-9a-(benzenesulfonyl)-2-benzyl-4-methylidene-3a,9-dihydro-3H-benzo[f]isoindol-1-one is sourced from PubChem (CID 102353780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).