[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate

C25H26F2N2O6S — CID 2394381

About [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate

[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate (PubChem CID 2394381) has the molecular formula C25H26F2N2O6S and a molecular weight of 520.55 g/mol. Its IUPAC name is [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

• Compound Name: [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
• PubChem CID: 2394381
• Molecular Formula: C25H26F2N2O6S
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.15
• IUPAC Name: [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
• SMILES: Cc1cc(C(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(C)n1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C25H26F2N2O6S/c1-15-14-22(16(2)29(15)19-8-10-20(11-9-19)35-25(26)27)23(30)17(3)34-24(31)18-6-12-21(13-7-18)36(32,33)28(4)5/h6-14,17,25H,1-5H3/t17-/m0/s1
• InChIKey: RLUOGFFXRNYQTA-KRWDZBQOSA-N
• XLogP: 4.37
• TPSA: 94.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate?

The IUPAC name of [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate (CID 2394381) is [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate.

What is the SMILES notation for [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate?

The canonical SMILES for [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate is Cc1cc(C(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(C)n1-c1ccc(OC(F)F)cc1.

What is the InChIKey of [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate?

The InChIKey is RLUOGFFXRNYQTA-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26F2N2O6S/c1-15-14-22(16(2)29(15)19-8-10-20(11-9-19)35-25(26)27)23(30)17(3)34-24(31)18-6-12-21(13-7-18)36(32,33)28(4)5/h6-14,17,25H,1-5H3/t17-/m0/s1.

What are the key properties of [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate?

[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate has a molecular weight of 520.55 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2394381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).