tert-butyl 3-[5-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]azetidine-1-carboxylate

C36H34F3N7O7S2 — CID 59436615

About tert-butyl 3-[5-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[5-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 59436615) has the molecular formula C36H34F3N7O7S2 and a molecular weight of 797.84 g/mol. Its IUPAC name is tert-butyl 3-[5-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]azetidine-1-carboxylate
• PubChem CID: 59436615
• Molecular Formula: C36H34F3N7O7S2
• Molecular Weight: 797.84 g/mol
• Exact Mass: 797.19
• IUPAC Name: tert-butyl 3-[5-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]azetidine-1-carboxylate
• SMILES: COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3-c3ccnn3C3CN(C(=O)OC(C)(C)C)C3)c(C#N)c2)c(OC)c1
• InChI: InChI=1S/C36H34F3N7O7S2/c1-35(2,3)53-34(47)44-19-25(20-44)46-29(12-13-42-46)28-15-24(36(37,38)39)7-10-31(28)52-30-11-9-27(14-23(30)17-40)55(48,49)45(33-41-21-43-54-33)18-22-6-8-26(50-4)16-32(22)51-5/h6-16,21,25H,18-20H2,1-5H3
• InChIKey: JXASIOIHDHXXCQ-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 162.00 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.84
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[5-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]azetidine-1-carboxylate (CID 59436615) is tert-butyl 3-[5-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]azetidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[5-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]azetidine-1-carboxylate is COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3-c3ccnn3C3CN(C(=O)OC(C)(C)C)C3)c(C#N)c2)c(OC)c1.

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

The InChIKey is JXASIOIHDHXXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N7O7S2/c1-35(2,3)53-34(47)44-19-25(20-44)46-29(12-13-42-46)28-15-24(36(37,38)39)7-10-31(28)52-30-11-9-27(14-23(30)17-40)55(48,49)45(33-41-21-43-54-33)18-22-6-8-26(50-4)16-32(22)51-5/h6-16,21,25H,18-20H2,1-5H3.

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

tert-butyl 3-[5-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 797.84 g/mol, XLogP of 7.29, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 59436615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).