(3aS,6aR)-2-(2-methylphenyl)sulfonyl-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C20H22N2O4S2 — CID 91906050

IUPAC(3aS,6aR)-2-(2-methylphenyl)sulfonyl-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCC(c1cccs1)N1C(=O)[C@H]2CN(S(=O)(=O)c3ccccc3C)C[C@H]2C1=O
InChIInChI=1S/C20H22N2O4S2/c1-3-16(17-8-6-10-27-17)22-19(23)14-11-21(12-15(14)20(22)24)28(25,26)18-9-5-4-7-13(18)2/h4-10,14-16H,3,11-12H2,1-2H3/t14-,15+,16?
InChIKeyFRDMXDSKPODSDT-XYPWUTKMSA-N
MW418.54 g/mol
LogP2.81
Rot. Bonds5

About (3aS,6aR)-2-(2-methylphenyl)sulfonyl-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aS,6aR)-2-(2-methylphenyl)sulfonyl-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91906050) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is (3aS,6aR)-2-(2-methylphenyl)sulfonyl-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-2-(2-methylphenyl)sulfonyl-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91906050
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name(3aS,6aR)-2-(2-methylphenyl)sulfonyl-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCC(c1cccs1)N1C(=O)[C@H]2CN(S(=O)(=O)c3ccccc3C)C[C@H]2C1=O
InChIInChI=1S/C20H22N2O4S2/c1-3-16(17-8-6-10-27-17)22-19(23)14-11-21(12-15(14)20(22)24)28(25,26)18-9-5-4-7-13(18)2/h4-10,14-16H,3,11-12H2,1-2H3/t14-,15+,16?
InChIKeyFRDMXDSKPODSDT-XYPWUTKMSA-N
XLogP2.81
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aS)-2-[(2-fluorophenyl)methylsulfonyl]-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916108
2-methyl-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 156610617
2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
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1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane
CID 562883
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
2,6-dimethyl-4-(2-methylphenyl)sulfonyl-1-(2-phenylethyl)piperazine
CID 110658390
5-(2-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 115917723
1-[1-(2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 112627615
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CID 110819045
(3R)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291101
(3S)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 79031477
1-(3-methylbutyl)-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(2-methylphenyl)sulfonyl-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-2-(2-methylphenyl)sulfonyl-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91906050) is (3aS,6aR)-2-(2-methylphenyl)sulfonyl-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-2-(2-methylphenyl)sulfonyl-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-2-(2-methylphenyl)sulfonyl-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is CCC(c1cccs1)N1C(=O)[C@H]2CN(S(=O)(=O)c3ccccc3C)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aR)-2-(2-methylphenyl)sulfonyl-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is FRDMXDSKPODSDT-XYPWUTKMSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-3-16(17-8-6-10-27-17)22-19(23)14-11-21(12-15(14)20(22)24)28(25,26)18-9-5-4-7-13(18)2/h4-10,14-16H,3,11-12H2,1-2H3/t14-,15+,16?.
What are the key properties of (3aS,6aR)-2-(2-methylphenyl)sulfonyl-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-2-(2-methylphenyl)sulfonyl-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 418.54 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(2-methylphenyl)sulfonyl-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91906050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).