2-[4-bromo-3-(3-cyano-5-methoxyphenoxy)-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide

C23H19BrFN3O6S — CID 24967452

IUPAC2-[4-bromo-3-(3-cyano-5-methoxyphenoxy)-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
SMILESCOc1cc(C#N)cc(Oc2c(Br)ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3C)c2F)c1
InChIInChI=1S/C23H19BrFN3O6S/c1-13-7-17(35(27,30)31)3-5-19(13)28-21(29)12-33-20-6-4-18(24)23(22(20)25)34-16-9-14(11-26)8-15(10-16)32-2/h3-10H,12H2,1-2H3,(H,28,29)(H2,27,30,31)
InChIKeyXEXJKUSUHXOXBT-UHFFFAOYSA-N
MW564.39 g/mol
LogP4.23
Rot. Bonds8

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

2-[4-bromo-3-(3-cyano-5-methoxyphenoxy)-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide (PubChem CID 24967452) has the molecular formula C23H19BrFN3O6S and a molecular weight of 564.39 g/mol. Its IUPAC name is 2-[4-bromo-3-(3-cyano-5-methoxyphenoxy)-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-3-(3-cyano-5-methoxyphenoxy)-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
PubChem CID24967452
Molecular FormulaC23H19BrFN3O6S
Molecular Weight564.39 g/mol
Exact Mass563.02
IUPAC Name2-[4-bromo-3-(3-cyano-5-methoxyphenoxy)-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
SMILESCOc1cc(C#N)cc(Oc2c(Br)ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3C)c2F)c1
InChIInChI=1S/C23H19BrFN3O6S/c1-13-7-17(35(27,30)31)3-5-19(13)28-21(29)12-33-20-6-4-18(24)23(22(20)25)34-16-9-14(11-26)8-15(10-16)32-2/h3-10H,12H2,1-2H3,(H,28,29)(H2,27,30,31)
InChIKeyXEXJKUSUHXOXBT-UHFFFAOYSA-N
XLogP4.23
TPSA140.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.39
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-chloro-3-(3-cyano-5-cyclopropylphenoxy)-2-fluorophenoxy]-N-(2-chloro-4-sulfamoylphenyl)acetamide
CID 24968175
2-[3-(3-chloro-5-cyanophenoxy)-5-methoxyphenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 67480750
2-[2-(5-bromonaphthalen-2-yl)oxy-4-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 71592070
4-(3-chloro-5-cyanophenoxy)-3-methoxy-N-(2-methyl-4-sulfamoylphenyl)benzamide
CID 58856179
2-[4-chloro-3-[3-cyano-5-[3-(dimethylamino)prop-1-ynyl]phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 21079710
2-(4-fluoro-2-naphthalen-1-yloxyphenoxy)-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 56663137
2-[6-cyano-1-(3-methylbenzoyl)naphthalen-2-yl]oxy-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 56669534
2-[6-bromo-1-(3-fluorobenzoyl)naphthalen-2-yl]oxy-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 56676356
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide
CID 21079637
2-[6-bromo-1-(2,5-dimethylbenzoyl)naphthalen-2-yl]oxy-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 56676358
2-[4-chloro-2-[(3-fluorophenyl)-hydroxymethyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 56682035
N-(2-methyl-4-sulfamoylphenyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103208716

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(3-cyano-5-methoxyphenoxy)-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[4-bromo-3-(3-cyano-5-methoxyphenoxy)-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide (CID 24967452) is 2-[4-bromo-3-(3-cyano-5-methoxyphenoxy)-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-3-(3-cyano-5-methoxyphenoxy)-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[4-bromo-3-(3-cyano-5-methoxyphenoxy)-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide is COc1cc(C#N)cc(Oc2c(Br)ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3C)c2F)c1.
What is the InChIKey of 2-[4-bromo-3-(3-cyano-5-methoxyphenoxy)-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The InChIKey is XEXJKUSUHXOXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFN3O6S/c1-13-7-17(35(27,30)31)3-5-19(13)28-21(29)12-33-20-6-4-18(24)23(22(20)25)34-16-9-14(11-26)8-15(10-16)32-2/h3-10H,12H2,1-2H3,(H,28,29)(H2,27,30,31).
What are the key properties of 2-[4-bromo-3-(3-cyano-5-methoxyphenoxy)-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
2-[4-bromo-3-(3-cyano-5-methoxyphenoxy)-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide has a molecular weight of 564.39 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(3-cyano-5-methoxyphenoxy)-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 24967452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).