(2R)-1-[5-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone

C21H21FN2O5S — CID 146530116

About (2R)-1-[5-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone

(2R)-1-[5-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone (PubChem CID 146530116) has the molecular formula C21H21FN2O5S and a molecular weight of 432.47 g/mol. Its IUPAC name is (2R)-1-[5-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone.

Molecular Properties

• Compound Name: (2R)-1-[5-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone
• PubChem CID: 146530116
• Molecular Formula: C21H21FN2O5S
• Molecular Weight: 432.47 g/mol
• Exact Mass: 432.12
• IUPAC Name: (2R)-1-[5-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone
• SMILES: COc1ccc(S(=O)(=O)N2CC3=C(CN(C(=O)[C@H](O)c4ccccc4)C3)C2)cc1F
• InChI: InChI=1S/C21H21FN2O5S/c1-29-19-8-7-17(9-18(19)22)30(27,28)24-12-15-10-23(11-16(15)13-24)21(26)20(25)14-5-3-2-4-6-14/h2-9,20,25H,10-13H2,1H3/t20-/m1/s1
• InChIKey: SZCCEWKDSLIZJO-HXUWFJFHSA-N
• XLogP: 1.71
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.47
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
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-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone?

The IUPAC name of (2R)-1-[5-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone (CID 146530116) is (2R)-1-[5-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone.

What is the SMILES notation for (2R)-1-[5-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone?

The canonical SMILES for (2R)-1-[5-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone is COc1ccc(S(=O)(=O)N2CC3=C(CN(C(=O)[C@H](O)c4ccccc4)C3)C2)cc1F.

What is the InChIKey of (2R)-1-[5-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone?

The InChIKey is SZCCEWKDSLIZJO-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H21FN2O5S/c1-29-19-8-7-17(9-18(19)22)30(27,28)24-12-15-10-23(11-16(15)13-24)21(26)20(25)14-5-3-2-4-6-14/h2-9,20,25H,10-13H2,1H3/t20-/m1/s1.

What are the key properties of (2R)-1-[5-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone?

(2R)-1-[5-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone has a molecular weight of 432.47 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[5-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 146530116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).