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

C22H16BrClFN3O4S — CID 11584831

IUPAC2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
SMILESCc1cc(S(N)(=O)=O)ccc1NC(=O)Cc1ccc(Br)c(Oc2cc(Cl)cc(C#N)c2)c1F
InChIInChI=1S/C22H16BrClFN3O4S/c1-12-6-17(33(27,30)31)3-5-19(12)28-20(29)9-14-2-4-18(23)22(21(14)25)32-16-8-13(11-26)7-15(24)10-16/h2-8,10H,9H2,1H3,(H,28,29)(H2,27,30,31)
InChIKeyBZWFMNDDRZHUBW-UHFFFAOYSA-N
MW552.81 g/mol
LogP5.04
Rot. Bonds6

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

2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide (PubChem CID 11584831) has the molecular formula C22H16BrClFN3O4S and a molecular weight of 552.81 g/mol. Its IUPAC name is 2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
PubChem CID11584831
Molecular FormulaC22H16BrClFN3O4S
Molecular Weight552.81 g/mol
Exact Mass550.97
IUPAC Name2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
SMILESCc1cc(S(N)(=O)=O)ccc1NC(=O)Cc1ccc(Br)c(Oc2cc(Cl)cc(C#N)c2)c1F
InChIInChI=1S/C22H16BrClFN3O4S/c1-12-6-17(33(27,30)31)3-5-19(12)28-20(29)9-14-2-4-18(23)22(21(14)25)32-16-8-13(11-26)7-15(24)10-16/h2-8,10H,9H2,1H3,(H,28,29)(H2,27,30,31)
InChIKeyBZWFMNDDRZHUBW-UHFFFAOYSA-N
XLogP5.04
TPSA122.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.81
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide (CID 11584831) is 2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide is Cc1cc(S(N)(=O)=O)ccc1NC(=O)Cc1ccc(Br)c(Oc2cc(Cl)cc(C#N)c2)c1F.
What is the InChIKey of 2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The InChIKey is BZWFMNDDRZHUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClFN3O4S/c1-12-6-17(33(27,30)31)3-5-19(12)28-20(29)9-14-2-4-18(23)22(21(14)25)32-16-8-13(11-26)7-15(24)10-16/h2-8,10H,9H2,1H3,(H,28,29)(H2,27,30,31).
What are the key properties of 2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide has a molecular weight of 552.81 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 11584831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).