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

C41H37ClF4N6O7S2 — CID 58042295

IUPACtert-butyl 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCOc1ccc(CN(c2nncs2)S(=O)(=O)c2cc(Cl)c(Oc3ccc(-c4ccc(C(F)(F)F)cc4)cc3-c3ccnn3C3CN(C(=O)OC(C)(C)C)C3)cc2F)c(OC)c1
InChIInChI=1S/C41H37ClF4N6O7S2/c1-40(2,3)59-39(53)50-21-28(22-50)52-33(14-15-48-52)30-16-25(24-6-10-27(11-7-24)41(44,45)46)9-13-34(30)58-36-19-32(43)37(18-31(36)42)61(54,55)51(38-49-47-23-60-38)20-26-8-12-29(56-4)17-35(26)57-5/h6-19,23,28H,20-22H2,1-5H3
InChIKeyMDFHDTUREXTNGD-UHFFFAOYSA-N
MW901.36 g/mol
LogP9.88
Rot. Bonds12

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

tert-butyl 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 58042295) has the molecular formula C41H37ClF4N6O7S2 and a molecular weight of 901.36 g/mol. Its IUPAC name is tert-butyl 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID58042295
Molecular FormulaC41H37ClF4N6O7S2
Molecular Weight901.36 g/mol
Exact Mass900.18
IUPAC Nametert-butyl 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCOc1ccc(CN(c2nncs2)S(=O)(=O)c2cc(Cl)c(Oc3ccc(-c4ccc(C(F)(F)F)cc4)cc3-c3ccnn3C3CN(C(=O)OC(C)(C)C)C3)cc2F)c(OC)c1
InChIInChI=1S/C41H37ClF4N6O7S2/c1-40(2,3)59-39(53)50-21-28(22-50)52-33(14-15-48-52)30-16-25(24-6-10-27(11-7-24)41(44,45)46)9-13-34(30)58-36-19-32(43)37(18-31(36)42)61(54,55)51(38-49-47-23-60-38)20-26-8-12-29(56-4)17-35(26)57-5/h6-19,23,28H,20-22H2,1-5H3
InChIKeyMDFHDTUREXTNGD-UHFFFAOYSA-N
XLogP9.88
TPSA138.21 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.36
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid
CID 66653732
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-pyridazin-4-yl-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide
CID 58042347
5-chloro-4-[4-chloro-5-(2-fluorophenyl)-2-pyridazin-4-ylphenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 58042249
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-[2-(trifluoromethyl)phenyl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 58042265
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 58042261
5-chloro-2-fluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 71716311
3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-methoxy-5-(trifluoromethyl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 118342769
tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylamino]ethyl]piperidine-1-carboxylate
CID 118540902
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429706
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118121088
tert-butyl 2-[[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate
CID 137361031
2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid
CID 156703283

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylate (CID 58042295) is tert-butyl 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylate is COc1ccc(CN(c2nncs2)S(=O)(=O)c2cc(Cl)c(Oc3ccc(-c4ccc(C(F)(F)F)cc4)cc3-c3ccnn3C3CN(C(=O)OC(C)(C)C)C3)cc2F)c(OC)c1.
What is the InChIKey of tert-butyl 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is MDFHDTUREXTNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37ClF4N6O7S2/c1-40(2,3)59-39(53)50-21-28(22-50)52-33(14-15-48-52)30-16-25(24-6-10-27(11-7-24)41(44,45)46)9-13-34(30)58-36-19-32(43)37(18-31(36)42)61(54,55)51(38-49-47-23-60-38)20-26-8-12-29(56-4)17-35(26)57-5/h6-19,23,28H,20-22H2,1-5H3.
What are the key properties of tert-butyl 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 901.36 g/mol, XLogP of 9.88, 12 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-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 58042295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).