N-[3-(3-cyanophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide

C28H22FN3O4S — CID 72544539

IUPACN-[3-(3-cyanophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide
SMILESCNS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3cccc(F)c3)c(Oc3cccc(C#N)c3)c2)cc1
InChIInChI=1S/C28H22FN3O4S/c1-31-37(34,35)25-11-8-19(9-12-25)15-28(33)32-23-10-13-26(21-5-3-6-22(29)16-21)27(17-23)36-24-7-2-4-20(14-24)18-30/h2-14,16-17,31H,15H2,1H3,(H,32,33)
InChIKeyCOHINWFRYTXNMS-UHFFFAOYSA-N
MW515.57 g/mol
LogP5.25
Rot. Bonds8

About N-[3-(3-cyanophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide

N-[3-(3-cyanophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide (PubChem CID 72544539) has the molecular formula C28H22FN3O4S and a molecular weight of 515.57 g/mol. Its IUPAC name is N-[3-(3-cyanophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(3-cyanophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide
PubChem CID72544539
Molecular FormulaC28H22FN3O4S
Molecular Weight515.57 g/mol
Exact Mass515.13
IUPAC NameN-[3-(3-cyanophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide
SMILESCNS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3cccc(F)c3)c(Oc3cccc(C#N)c3)c2)cc1
InChIInChI=1S/C28H22FN3O4S/c1-31-37(34,35)25-11-8-19(9-12-25)15-28(33)32-23-10-13-26(21-5-3-6-22(29)16-21)27(17-23)36-24-7-2-4-20(14-24)18-30/h2-14,16-17,31H,15H2,1H3,(H,32,33)
InChIKeyCOHINWFRYTXNMS-UHFFFAOYSA-N
XLogP5.25
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(3,4-difluorophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide
CID 72544314
N-[4-(3-fluorophenyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide
CID 72543770
2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-(3-fluorophenyl)phenyl]acetamide
CID 72548784
N-[3-(3-fluorophenoxy)-4-(3-fluorophenyl)phenyl]-2-(4-methylsulfanylphenyl)acetamide
CID 123822037
2-(4-ethylsulfanylphenyl)-N-[4-(3-fluorophenyl)-3-phenoxyphenyl]acetamide
CID 123858744
N-[3-(3-fluorophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 123702204
N-[4-(3-chlorophenyl)-3-phenoxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 72545950
N-[4-(3-fluorophenoxy)phenyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 52706285
2-(4-ethylsulfanylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide
CID 123900194
N-[4-(3-chlorophenyl)-3-(2-fluorophenoxy)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 72544310
2-(4-ethylsulfonylphenyl)-N-[4-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 72548310
N-[3-(3-chlorophenoxy)-4-(3,4-difluorophenyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 123750729

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyanophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide?
The IUPAC name of N-[3-(3-cyanophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide (CID 72544539) is N-[3-(3-cyanophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for N-[3-(3-cyanophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide?
The canonical SMILES for N-[3-(3-cyanophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide is CNS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3cccc(F)c3)c(Oc3cccc(C#N)c3)c2)cc1.
What is the InChIKey of N-[3-(3-cyanophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide?
The InChIKey is COHINWFRYTXNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O4S/c1-31-37(34,35)25-11-8-19(9-12-25)15-28(33)32-23-10-13-26(21-5-3-6-22(29)16-21)27(17-23)36-24-7-2-4-20(14-24)18-30/h2-14,16-17,31H,15H2,1H3,(H,32,33).
What are the key properties of N-[3-(3-cyanophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide?
N-[3-(3-cyanophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide has a molecular weight of 515.57 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyanophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 72544539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).