tert-butyl 3-[5-[2-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-iodophenyl]pyrazol-1-yl]azetidine-1-carboxylate

C34H33F2IN6O7S2 — CID 67967176

About tert-butyl 3-[5-[2-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-iodophenyl]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[5-[2-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-iodophenyl]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 67967176) has the molecular formula C34H33F2IN6O7S2 and a molecular weight of 866.71 g/mol. Its IUPAC name is tert-butyl 3-[5-[2-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-iodophenyl]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[2-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-iodophenyl]pyrazol-1-yl]azetidine-1-carboxylate
• PubChem CID: 67967176
• Molecular Formula: C34H33F2IN6O7S2
• Molecular Weight: 866.71 g/mol
• Exact Mass: 866.09
• IUPAC Name: tert-butyl 3-[5-[2-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-iodophenyl]pyrazol-1-yl]azetidine-1-carboxylate
• SMILES: COc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(F)c(Oc3ccc(I)cc3-c3ccnn3C3CN(C(=O)OC(C)(C)C)C3)cc2F)c(OC)c1
• InChI: InChI=1S/C34H33F2IN6O7S2/c1-34(2,3)50-33(44)41-17-22(18-41)43-27(10-11-39-43)24-12-21(37)7-9-28(24)49-30-14-26(36)31(15-25(30)35)52(45,46)42(32-38-19-40-51-32)16-20-6-8-23(47-4)13-29(20)48-5/h6-15,19,22H,16-18H2,1-5H3
• InChIKey: CQZNQNMOXUJTMG-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 138.21 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.71
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[2-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-iodophenyl]pyrazol-1-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[5-[2-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-iodophenyl]pyrazol-1-yl]azetidine-1-carboxylate (CID 67967176) is tert-butyl 3-[5-[2-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-iodophenyl]pyrazol-1-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-[2-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-iodophenyl]pyrazol-1-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[5-[2-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-iodophenyl]pyrazol-1-yl]azetidine-1-carboxylate is COc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(F)c(Oc3ccc(I)cc3-c3ccnn3C3CN(C(=O)OC(C)(C)C)C3)cc2F)c(OC)c1.

What is the InChIKey of tert-butyl 3-[5-[2-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-iodophenyl]pyrazol-1-yl]azetidine-1-carboxylate?

The InChIKey is CQZNQNMOXUJTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2IN6O7S2/c1-34(2,3)50-33(44)41-17-22(18-41)43-27(10-11-39-43)24-12-21(37)7-9-28(24)49-30-14-26(36)31(15-25(30)35)52(45,46)42(32-38-19-40-51-32)16-20-6-8-23(47-4)13-29(20)48-5/h6-15,19,22H,16-18H2,1-5H3.

What are the key properties of tert-butyl 3-[5-[2-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-iodophenyl]pyrazol-1-yl]azetidine-1-carboxylate?

tert-butyl 3-[5-[2-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-iodophenyl]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 866.71 g/mol, XLogP of 7.28, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[2-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-iodophenyl]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 67967176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).