2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide

C22H16BrClFN3O5S — CID 24967454

IUPAC2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
SMILESCc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)c(Oc2cc(Br)cc(C#N)c2)c1F
InChIInChI=1S/C22H16BrClFN3O5S/c1-12-6-16(34(27,30)31)2-4-18(12)28-20(29)11-32-19-5-3-17(24)22(21(19)25)33-15-8-13(10-26)7-14(23)9-15/h2-9H,11H2,1H3,(H,28,29)(H2,27,30,31)
InChIKeyPPPXTMGQJPCPBC-UHFFFAOYSA-N
MW568.81 g/mol
LogP4.88
Rot. Bonds7

About 2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide

2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide (PubChem CID 24967454) has the molecular formula C22H16BrClFN3O5S and a molecular weight of 568.81 g/mol. Its IUPAC name is 2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
PubChem CID24967454
Molecular FormulaC22H16BrClFN3O5S
Molecular Weight568.81 g/mol
Exact Mass566.97
IUPAC Name2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
SMILESCc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)c(Oc2cc(Br)cc(C#N)c2)c1F
InChIInChI=1S/C22H16BrClFN3O5S/c1-12-6-16(34(27,30)31)2-4-18(12)28-20(29)11-32-19-5-3-17(24)22(21(19)25)33-15-8-13(10-26)7-14(23)9-15/h2-9H,11H2,1H3,(H,28,29)(H2,27,30,31)
InChIKeyPPPXTMGQJPCPBC-UHFFFAOYSA-N
XLogP4.88
TPSA131.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.81
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide (CID 24967454) is 2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide is Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)c(Oc2cc(Br)cc(C#N)c2)c1F.
What is the InChIKey of 2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The InChIKey is PPPXTMGQJPCPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClFN3O5S/c1-12-6-16(34(27,30)31)2-4-18(12)28-20(29)11-32-19-5-3-17(24)22(21(19)25)33-15-8-13(10-26)7-14(23)9-15/h2-9H,11H2,1H3,(H,28,29)(H2,27,30,31).
What are the key properties of 2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide has a molecular weight of 568.81 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 24967454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).