(3aR,4R,8aR,8bS)-4-butyl-7-(4-methylphenyl)sulfonyl-2-phenyl-3a,4,6,8,8a,8b-hexahydropyrrolo[3,4-e]isoindole-1,3-dione

C27H30N2O4S — CID 11155839

IUPAC(3aR,4R,8aR,8bS)-4-butyl-7-(4-methylphenyl)sulfonyl-2-phenyl-3a,4,6,8,8a,8b-hexahydropyrrolo[3,4-e]isoindole-1,3-dione
SMILESCCCC[C@@H]1C=C2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C27H30N2O4S/c1-3-4-8-19-15-20-16-28(34(32,33)22-13-11-18(2)12-14-22)17-23(20)25-24(19)26(30)29(27(25)31)21-9-6-5-7-10-21/h5-7,9-15,19,23-25H,3-4,8,16-17H2,1-2H3/t19-,23+,24-,25+/m1/s1
InChIKeyHEOYWQROGMDWCY-MNVNNWCQSA-N
MW478.61 g/mol
LogP4.17
Rot. Bonds6

About (3aR,4R,8aR,8bS)-4-butyl-7-(4-methylphenyl)sulfonyl-2-phenyl-3a,4,6,8,8a,8b-hexahydropyrrolo[3,4-e]isoindole-1,3-dione

(3aR,4R,8aR,8bS)-4-butyl-7-(4-methylphenyl)sulfonyl-2-phenyl-3a,4,6,8,8a,8b-hexahydropyrrolo[3,4-e]isoindole-1,3-dione (PubChem CID 11155839) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is (3aR,4R,8aR,8bS)-4-butyl-7-(4-methylphenyl)sulfonyl-2-phenyl-3a,4,6,8,8a,8b-hexahydropyrrolo[3,4-e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,8aR,8bS)-4-butyl-7-(4-methylphenyl)sulfonyl-2-phenyl-3a,4,6,8,8a,8b-hexahydropyrrolo[3,4-e]isoindole-1,3-dione
PubChem CID11155839
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name(3aR,4R,8aR,8bS)-4-butyl-7-(4-methylphenyl)sulfonyl-2-phenyl-3a,4,6,8,8a,8b-hexahydropyrrolo[3,4-e]isoindole-1,3-dione
SMILESCCCC[C@@H]1C=C2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C27H30N2O4S/c1-3-4-8-19-15-20-16-28(34(32,33)22-13-11-18(2)12-14-22)17-23(20)25-24(19)26(30)29(27(25)31)21-9-6-5-7-10-21/h5-7,9-15,19,23-25H,3-4,8,16-17H2,1-2H3/t19-,23+,24-,25+/m1/s1
InChIKeyHEOYWQROGMDWCY-MNVNNWCQSA-N
XLogP4.17
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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CID 11407172
(1R,2S,6S,7S,8S,11S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
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CID 11082952
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CID 12983128
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CID 139049719
(1R,2R,6S,7S,8R,10S)-4-(3-ethylphenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,8aR,8bS)-4-butyl-7-(4-methylphenyl)sulfonyl-2-phenyl-3a,4,6,8,8a,8b-hexahydropyrrolo[3,4-e]isoindole-1,3-dione?
The IUPAC name of (3aR,4R,8aR,8bS)-4-butyl-7-(4-methylphenyl)sulfonyl-2-phenyl-3a,4,6,8,8a,8b-hexahydropyrrolo[3,4-e]isoindole-1,3-dione (CID 11155839) is (3aR,4R,8aR,8bS)-4-butyl-7-(4-methylphenyl)sulfonyl-2-phenyl-3a,4,6,8,8a,8b-hexahydropyrrolo[3,4-e]isoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,8aR,8bS)-4-butyl-7-(4-methylphenyl)sulfonyl-2-phenyl-3a,4,6,8,8a,8b-hexahydropyrrolo[3,4-e]isoindole-1,3-dione?
The canonical SMILES for (3aR,4R,8aR,8bS)-4-butyl-7-(4-methylphenyl)sulfonyl-2-phenyl-3a,4,6,8,8a,8b-hexahydropyrrolo[3,4-e]isoindole-1,3-dione is CCCC[C@@H]1C=C2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of (3aR,4R,8aR,8bS)-4-butyl-7-(4-methylphenyl)sulfonyl-2-phenyl-3a,4,6,8,8a,8b-hexahydropyrrolo[3,4-e]isoindole-1,3-dione?
The InChIKey is HEOYWQROGMDWCY-MNVNNWCQSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-3-4-8-19-15-20-16-28(34(32,33)22-13-11-18(2)12-14-22)17-23(20)25-24(19)26(30)29(27(25)31)21-9-6-5-7-10-21/h5-7,9-15,19,23-25H,3-4,8,16-17H2,1-2H3/t19-,23+,24-,25+/m1/s1.
What are the key properties of (3aR,4R,8aR,8bS)-4-butyl-7-(4-methylphenyl)sulfonyl-2-phenyl-3a,4,6,8,8a,8b-hexahydropyrrolo[3,4-e]isoindole-1,3-dione?
(3aR,4R,8aR,8bS)-4-butyl-7-(4-methylphenyl)sulfonyl-2-phenyl-3a,4,6,8,8a,8b-hexahydropyrrolo[3,4-e]isoindole-1,3-dione has a molecular weight of 478.61 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,8aR,8bS)-4-butyl-7-(4-methylphenyl)sulfonyl-2-phenyl-3a,4,6,8,8a,8b-hexahydropyrrolo[3,4-e]isoindole-1,3-dione is sourced from PubChem (CID 11155839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).