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

C22H19BrClFN2O4S — CID 21079663

IUPAC2-[3-(5-bromo-2-chloro-3-fluorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide
SMILESCCc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1Oc1cc(Br)cc(F)c1Cl
InChIInChI=1S/C22H19BrClFN2O4S/c1-2-14-4-3-13(9-19(14)31-20-12-15(23)11-18(25)22(20)24)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)
InChIKeyJXIMDSJMDHTXHX-UHFFFAOYSA-N
MW541.83 g/mol
LogP5.42
Rot. Bonds7

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

2-[3-(5-bromo-2-chloro-3-fluorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 21079663) has the molecular formula C22H19BrClFN2O4S and a molecular weight of 541.83 g/mol. Its IUPAC name is 2-[3-(5-bromo-2-chloro-3-fluorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(5-bromo-2-chloro-3-fluorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID21079663
Molecular FormulaC22H19BrClFN2O4S
Molecular Weight541.83 g/mol
Exact Mass539.99
IUPAC Name2-[3-(5-bromo-2-chloro-3-fluorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide
SMILESCCc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1Oc1cc(Br)cc(F)c1Cl
InChIInChI=1S/C22H19BrClFN2O4S/c1-2-14-4-3-13(9-19(14)31-20-12-15(23)11-18(25)22(20)24)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)
InChIKeyJXIMDSJMDHTXHX-UHFFFAOYSA-N
XLogP5.42
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.83
LogP ≤ 55.42
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-bromo-2-chloro-3-fluorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[3-(5-bromo-2-chloro-3-fluorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide (CID 21079663) is 2-[3-(5-bromo-2-chloro-3-fluorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[3-(5-bromo-2-chloro-3-fluorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[3-(5-bromo-2-chloro-3-fluorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide is CCc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1Oc1cc(Br)cc(F)c1Cl.
What is the InChIKey of 2-[3-(5-bromo-2-chloro-3-fluorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is JXIMDSJMDHTXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClFN2O4S/c1-2-14-4-3-13(9-19(14)31-20-12-15(23)11-18(25)22(20)24)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-(5-bromo-2-chloro-3-fluorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide?
2-[3-(5-bromo-2-chloro-3-fluorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 541.83 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-bromo-2-chloro-3-fluorophenoxy)-4-ethylphenyl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 21079663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).