2-[3-(3-bromo-2,5-dichlorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide

C22H19BrCl2N2O4S — CID 21079606

IUPAC2-[3-(3-bromo-2,5-dichlorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide
SMILESCCc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1Oc1cc(Cl)cc(Br)c1Cl
InChIInChI=1S/C22H19BrCl2N2O4S/c1-2-14-4-3-13(9-19(14)31-20-12-15(24)11-18(23)22(20)25)10-21(28)27-16-5-7-17(8-6-16)32(26,29)30/h3-9,11-12H,2,10H2,1H3,(H,27,28)(H2,26,29,30)
InChIKeyPLOMOCUCMHLUCR-UHFFFAOYSA-N
MW558.28 g/mol
LogP5.94
Rot. Bonds7

About 2-[3-(3-bromo-2,5-dichlorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide

2-[3-(3-bromo-2,5-dichlorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 21079606) has the molecular formula C22H19BrCl2N2O4S and a molecular weight of 558.28 g/mol. Its IUPAC name is 2-[3-(3-bromo-2,5-dichlorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-bromo-2,5-dichlorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID21079606
Molecular FormulaC22H19BrCl2N2O4S
Molecular Weight558.28 g/mol
Exact Mass555.96
IUPAC Name2-[3-(3-bromo-2,5-dichlorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide
SMILESCCc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1Oc1cc(Cl)cc(Br)c1Cl
InChIInChI=1S/C22H19BrCl2N2O4S/c1-2-14-4-3-13(9-19(14)31-20-12-15(24)11-18(23)22(20)25)10-21(28)27-16-5-7-17(8-6-16)32(26,29)30/h3-9,11-12H,2,10H2,1H3,(H,27,28)(H2,26,29,30)
InChIKeyPLOMOCUCMHLUCR-UHFFFAOYSA-N
XLogP5.94
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.28
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-bromo-5-chloro-phenoxy)-3-chloro-phenyl]-N-(4-sulfamoylphenyl)acetamide
CID 49768047
2-[3-(2-chloro-5-cyano-3-fluorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide
CID 21079577
2-[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 21079611
2-[3-(5-bromo-2-chloro-3-fluorophenoxy)-4-ethylphenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 21079662
2-[3-(5-bromo-2-chloro-3-fluorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide
CID 21079663
2-[3-(3-bromo-5-isocyanophenoxy)-4-chloro-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 58785203
2-[3-(2-chloro-5-cyanophenoxy)-4-ethyl-2-fluorophenyl]-N-(4-sulfamoylphenyl)acetamide
CID 67480866
2-[3-(2,5-dichlorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide
CID 21079554
2-[3-(2,6-dichlorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide
CID 21079555
2-[3-(2-bromo-5-chlorophenoxy)-4-chlorophenyl]-N-(4-sulfamoylphenyl)acetamide
CID 21079557
2-[3-(2-bromo-5-chlorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide
CID 21079559
2-[3-(2-bromo-5-chlorophenoxy)-4-propan-2-ylphenyl]-N-(4-sulfamoylphenyl)acetamide
CID 21079563

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-2,5-dichlorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[3-(3-bromo-2,5-dichlorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide (CID 21079606) is 2-[3-(3-bromo-2,5-dichlorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[3-(3-bromo-2,5-dichlorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[3-(3-bromo-2,5-dichlorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide is CCc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1Oc1cc(Cl)cc(Br)c1Cl.
What is the InChIKey of 2-[3-(3-bromo-2,5-dichlorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is PLOMOCUCMHLUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrCl2N2O4S/c1-2-14-4-3-13(9-19(14)31-20-12-15(24)11-18(23)22(20)25)10-21(28)27-16-5-7-17(8-6-16)32(26,29)30/h3-9,11-12H,2,10H2,1H3,(H,27,28)(H2,26,29,30).
What are the key properties of 2-[3-(3-bromo-2,5-dichlorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide?
2-[3-(3-bromo-2,5-dichlorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 558.28 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-2,5-dichlorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 21079606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).