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

C22H16BrClFN3O4S — CID 21079611

IUPAC2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
SMILESCc1cc(S(N)(=O)=O)ccc1NC(=O)Cc1ccc(Cl)c(Oc2cc(Br)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(24)22(21(14)25)32-16-8-13(11-26)7-15(23)10-16/h2-8,10H,9H2,1H3,(H,28,29)(H2,27,30,31)
InChIKeyKVHNLLHCGAPEAQ-UHFFFAOYSA-N
MW552.81 g/mol
LogP5.04
Rot. Bonds6

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

2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide (PubChem CID 21079611) has the molecular formula C22H16BrClFN3O4S and a molecular weight of 552.81 g/mol. Its IUPAC name is 2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
PubChem CID21079611
Molecular FormulaC22H16BrClFN3O4S
Molecular Weight552.81 g/mol
Exact Mass550.97
IUPAC Name2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
SMILESCc1cc(S(N)(=O)=O)ccc1NC(=O)Cc1ccc(Cl)c(Oc2cc(Br)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(24)22(21(14)25)32-16-8-13(11-26)7-15(23)10-16/h2-8,10H,9H2,1H3,(H,28,29)(H2,27,30,31)
InChIKeyKVHNLLHCGAPEAQ-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

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

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Related Compounds

2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide
CID 11599486
Elsulfavirine
CID 11527519
Elsulfavirine sodium
CID 46175184
2-[3-(3-bromo-5-cyano-phenoxy)-4-chloro-2-fluoro-phenoxy]-N-(2-methyl-4-sulfamoyl-phenyl)acetamide
CID 24967454
2-[3-chloro-4-(2-chloro-5-cyano-phenoxy)phenyl]-N-(2-methyl-4-sulfamoyl-phenyl)acetamide
CID 49768077
2-[3-chloro-4-(3-chloro-5-cyano-phenoxy)phenyl]-N-(2-methyl-4-sulfamoyl-phenyl)acetamide
CID 49768080
2-[3-bromo-4-(3-chloro-5-cyano-phenoxy)phenyl]-N-(4-sulfamoylphenyl)acetamide
CID 49768088
2-[3-bromo-4-(3-chloro-5-cyano-phenoxy)phenyl]-N-(2-methyl-4-sulfamoyl-phenyl)acetamide
CID 49768089
Sodium [4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonyl-ethylazanide
CID 129669865
N-[3-chloro-4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]phenyl]sulfonylbutanamide
CID 11505476
N-[3-chloro-4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]phenyl]sulfonylpropanamide
CID 11578049
2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 11584831

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide (CID 21079611) is 2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide is Cc1cc(S(N)(=O)=O)ccc1NC(=O)Cc1ccc(Cl)c(Oc2cc(Br)cc(C#N)c2)c1F.
What is the InChIKey of 2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The InChIKey is KVHNLLHCGAPEAQ-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(24)22(21(14)25)32-16-8-13(11-26)7-15(23)10-16/h2-8,10H,9H2,1H3,(H,28,29)(H2,27,30,31).
What are the key properties of 2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-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-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 21079611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).