(2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methylphenyl)propan-1-one

C21H26N4O3S — CID 146530089

About (2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methylphenyl)propan-1-one

(2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methylphenyl)propan-1-one (PubChem CID 146530089) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is (2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methylphenyl)propan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methylphenyl)propan-1-one
• PubChem CID: 146530089
• Molecular Formula: C21H26N4O3S
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.17
• IUPAC Name: (2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methylphenyl)propan-1-one
• SMILES: Cc1ccc([C@@H](C)C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2cn(C)c(C)n2)C3)cc1
• InChI: InChI=1S/C21H26N4O3S/c1-14-5-7-17(8-6-14)15(2)21(26)24-9-18-11-25(12-19(18)10-24)29(27,28)20-13-23(4)16(3)22-20/h5-8,13,15H,9-12H2,1-4H3/t15-/m1/s1
• InChIKey: KEBABRQZOLUMJB-OAHLLOKOSA-N
• XLogP: 1.98
• TPSA: 75.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methylphenyl)propan-1-one?

The IUPAC name of (2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methylphenyl)propan-1-one (CID 146530089) is (2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methylphenyl)propan-1-one.

What is the SMILES notation for (2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methylphenyl)propan-1-one?

The canonical SMILES for (2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methylphenyl)propan-1-one is Cc1ccc([C@@H](C)C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2cn(C)c(C)n2)C3)cc1.

What is the InChIKey of (2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methylphenyl)propan-1-one?

The InChIKey is KEBABRQZOLUMJB-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-14-5-7-17(8-6-14)15(2)21(26)24-9-18-11-25(12-19(18)10-24)29(27,28)20-13-23(4)16(3)22-20/h5-8,13,15H,9-12H2,1-4H3/t15-/m1/s1.

What are the key properties of (2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methylphenyl)propan-1-one?

(2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methylphenyl)propan-1-one has a molecular weight of 414.53 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 146530089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).