2-(4-chloro-3-fluorophenoxy)-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide;molecular hydrogen

C21H22ClFN4O4S2 — CID 158895854

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide;molecular hydrogen
SMILESO=C(COc1ccc(Cl)c(F)c1)NCC1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1.[H][H]
InChIInChI=1S/C21H20ClFN4O4S2.H2/c22-18-6-3-16(9-19(18)23)31-13-20(28)25-10-14-11-27(12-14)15-1-4-17(5-2-15)33(29,30)26-21-24-7-8-32-21;/h1-9,14H,10-13H2,(H,24,26)(H,25,28);1H
InChIKeyJEUZIZXIXMPOPT-UHFFFAOYSA-N
MW513.02 g/mol
LogP3.61
Rot. Bonds9

About 2-(4-chloro-3-fluorophenoxy)-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide;molecular hydrogen

2-(4-chloro-3-fluorophenoxy)-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide;molecular hydrogen (PubChem CID 158895854) has the molecular formula C21H22ClFN4O4S2 and a molecular weight of 513.02 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide;molecular hydrogen.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide;molecular hydrogen
PubChem CID158895854
Molecular FormulaC21H22ClFN4O4S2
Molecular Weight513.02 g/mol
Exact Mass512.08
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide;molecular hydrogen
SMILESO=C(COc1ccc(Cl)c(F)c1)NCC1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1.[H][H]
InChIInChI=1S/C21H20ClFN4O4S2.H2/c22-18-6-3-16(9-19(18)23)31-13-20(28)25-10-14-11-27(12-14)15-1-4-17(5-2-15)33(29,30)26-21-24-7-8-32-21;/h1-9,14H,10-13H2,(H,24,26)(H,25,28);1H
InChIKeyJEUZIZXIXMPOPT-UHFFFAOYSA-N
XLogP3.61
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.02
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-fluoro-4-(iodomethyl)phenoxy]-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide
CID 89404827
4-[3-(aminomethyl)azetidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59465914
N-[(3-aminocyclopentyl)methyl]-2-(4-chloro-3-fluorophenoxy)acetamide
CID 154693316
1-[2-(3-chloro-4-fluorophenoxy)acetyl]-N-(1,3-thiazol-2-yl)indole-5-sulfonamide
CID 15951116
2-(4-chloro-3-fluorophenoxy)-N-[[1-[2-(4-chloro-3-fluorophenoxy)acetyl]pyrrolidin-3-yl]methyl]acetamide
CID 155069111
2-(4-chlorophenoxy)-N-[[1-(4-methoxyphenyl)azetidin-3-yl]methyl]acetamide
CID 137380565
1-(4-chloro-3-fluorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
CID 25037471
2-(2,1,3-benzoxadiazol-5-yloxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 88544266
4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59465879
2-(1,3-benzodioxol-5-yloxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 17310281
4-[3-(2,4-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 161476283
2-(4-propan-2-ylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 1015546

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide;molecular hydrogen?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide;molecular hydrogen (CID 158895854) is 2-(4-chloro-3-fluorophenoxy)-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide;molecular hydrogen.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide;molecular hydrogen?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide;molecular hydrogen is O=C(COc1ccc(Cl)c(F)c1)NCC1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1.[H][H].
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide;molecular hydrogen?
The InChIKey is JEUZIZXIXMPOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O4S2.H2/c22-18-6-3-16(9-19(18)23)31-13-20(28)25-10-14-11-27(12-14)15-1-4-17(5-2-15)33(29,30)26-21-24-7-8-32-21;/h1-9,14H,10-13H2,(H,24,26)(H,25,28);1H.
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide;molecular hydrogen?
2-(4-chloro-3-fluorophenoxy)-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide;molecular hydrogen has a molecular weight of 513.02 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azetidin-3-yl]methyl]acetamide;molecular hydrogen is sourced from PubChem (CID 158895854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).