tert-butyl 4-[[4-[[2,3-difluoro-4-[(1R)-1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzoyl]sulfamoyl]phenoxy]methyl]imidazole-1-carboxylate

C33H36F2N4O9S — CID 176878771

About tert-butyl 4-[[4-[[2,3-difluoro-4-[(1R)-1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzoyl]sulfamoyl]phenoxy]methyl]imidazole-1-carboxylate

tert-butyl 4-[[4-[[2,3-difluoro-4-[(1R)-1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzoyl]sulfamoyl]phenoxy]methyl]imidazole-1-carboxylate (PubChem CID 176878771) has the molecular formula C33H36F2N4O9S and a molecular weight of 702.73 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[2,3-difluoro-4-[(1R)-1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzoyl]sulfamoyl]phenoxy]methyl]imidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[[2,3-difluoro-4-[(1R)-1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzoyl]sulfamoyl]phenoxy]methyl]imidazole-1-carboxylate
• PubChem CID: 176878771
• Molecular Formula: C33H36F2N4O9S
• Molecular Weight: 702.73 g/mol
• Exact Mass: 702.22
• IUPAC Name: tert-butyl 4-[[4-[[2,3-difluoro-4-[(1R)-1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzoyl]sulfamoyl]phenoxy]methyl]imidazole-1-carboxylate
• SMILES: CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(OCc3cn(C(=O)OC(C)(C)C)cn3)cc2)c(F)c1F)c1ccc(OCCOC)cn1
• InChI: InChI=1S/C33H36F2N4O9S/c1-6-27(26-13-9-23(17-36-26)45-16-15-44-5)47-28-14-12-25(29(34)30(28)35)31(40)38-49(42,43)24-10-7-22(8-11-24)46-19-21-18-39(20-37-21)32(41)48-33(2,3)4/h7-14,17-18,20,27H,6,15-16,19H2,1-5H3,(H,38,40)/t27-/m1/s1
• InChIKey: DIBCQOSFTWRYBL-HHHXNRCGSA-N
• XLogP: 5.59
• TPSA: 157.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.73
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[2,3-difluoro-4-[(1R)-1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzoyl]sulfamoyl]phenoxy]methyl]imidazole-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[[2,3-difluoro-4-[(1R)-1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzoyl]sulfamoyl]phenoxy]methyl]imidazole-1-carboxylate (CID 176878771) is tert-butyl 4-[[4-[[2,3-difluoro-4-[(1R)-1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzoyl]sulfamoyl]phenoxy]methyl]imidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[[2,3-difluoro-4-[(1R)-1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzoyl]sulfamoyl]phenoxy]methyl]imidazole-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[[2,3-difluoro-4-[(1R)-1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzoyl]sulfamoyl]phenoxy]methyl]imidazole-1-carboxylate is CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(OCc3cn(C(=O)OC(C)(C)C)cn3)cc2)c(F)c1F)c1ccc(OCCOC)cn1.

What is the InChIKey of tert-butyl 4-[[4-[[2,3-difluoro-4-[(1R)-1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzoyl]sulfamoyl]phenoxy]methyl]imidazole-1-carboxylate?

The InChIKey is DIBCQOSFTWRYBL-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H36F2N4O9S/c1-6-27(26-13-9-23(17-36-26)45-16-15-44-5)47-28-14-12-25(29(34)30(28)35)31(40)38-49(42,43)24-10-7-22(8-11-24)46-19-21-18-39(20-37-21)32(41)48-33(2,3)4/h7-14,17-18,20,27H,6,15-16,19H2,1-5H3,(H,38,40)/t27-/m1/s1.

What are the key properties of tert-butyl 4-[[4-[[2,3-difluoro-4-[(1R)-1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzoyl]sulfamoyl]phenoxy]methyl]imidazole-1-carboxylate?

tert-butyl 4-[[4-[[2,3-difluoro-4-[(1R)-1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzoyl]sulfamoyl]phenoxy]methyl]imidazole-1-carboxylate has a molecular weight of 702.73 g/mol, XLogP of 5.59, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[[2,3-difluoro-4-[(1R)-1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzoyl]sulfamoyl]phenoxy]methyl]imidazole-1-carboxylate is sourced from PubChem (CID 176878771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).