(2S)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-hydroxyethanone

C23H23F2N3O6S — CID 146530447

About (2S)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-hydroxyethanone

(2S)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-hydroxyethanone (PubChem CID 146530447) has the molecular formula C23H23F2N3O6S and a molecular weight of 507.52 g/mol. Its IUPAC name is (2S)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-hydroxyethanone.

Molecular Properties

• Compound Name: (2S)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-hydroxyethanone
• PubChem CID: 146530447
• Molecular Formula: C23H23F2N3O6S
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.13
• IUPAC Name: (2S)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-hydroxyethanone
• SMILES: O=C([C@@H](O)c1ccc2c(c1)NCCO2)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(OC(F)F)cc1)C2
• InChI: InChI=1S/C23H23F2N3O6S/c24-23(25)34-17-2-4-18(5-3-17)35(31,32)28-12-15-10-27(11-16(15)13-28)22(30)21(29)14-1-6-20-19(9-14)26-7-8-33-20/h1-6,9,21,23,26,29H,7-8,10-13H2/t21-/m0/s1
• InChIKey: ZGGULHDLJRNHQR-NRFANRHFSA-N
• XLogP: 1.97
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-hydroxyethanone?

The IUPAC name of (2S)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-hydroxyethanone (CID 146530447) is (2S)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-hydroxyethanone.

What is the SMILES notation for (2S)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-hydroxyethanone?

The canonical SMILES for (2S)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-hydroxyethanone is O=C([C@@H](O)c1ccc2c(c1)NCCO2)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(OC(F)F)cc1)C2.

What is the InChIKey of (2S)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-hydroxyethanone?

The InChIKey is ZGGULHDLJRNHQR-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23F2N3O6S/c24-23(25)34-17-2-4-18(5-3-17)35(31,32)28-12-15-10-27(11-16(15)13-28)22(30)21(29)14-1-6-20-19(9-14)26-7-8-33-20/h1-6,9,21,23,26,29H,7-8,10-13H2/t21-/m0/s1.

What are the key properties of (2S)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-hydroxyethanone?

(2S)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-hydroxyethanone has a molecular weight of 507.52 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-hydroxyethanone is sourced from PubChem (CID 146530447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).