(3-quinoxalin-2-ylphenyl) 4-bromo-3-(diethylsulfamoyl)benzoate

C25H22BrN3O4S — CID 1036854

IUPAC(3-quinoxalin-2-ylphenyl) 4-bromo-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)ccc1Br
InChIInChI=1S/C25H22BrN3O4S/c1-3-29(4-2)34(31,32)24-15-18(12-13-20(24)26)25(30)33-19-9-7-8-17(14-19)23-16-27-21-10-5-6-11-22(21)28-23/h5-16H,3-4H2,1-2H3
InChIKeyFDFRWERXSFLOMF-UHFFFAOYSA-N
MW540.44 g/mol
LogP5.31
Rot. Bonds7

About (3-quinoxalin-2-ylphenyl) 4-bromo-3-(diethylsulfamoyl)benzoate

(3-quinoxalin-2-ylphenyl) 4-bromo-3-(diethylsulfamoyl)benzoate (PubChem CID 1036854) has the molecular formula C25H22BrN3O4S and a molecular weight of 540.44 g/mol. Its IUPAC name is (3-quinoxalin-2-ylphenyl) 4-bromo-3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(3-quinoxalin-2-ylphenyl) 4-bromo-3-(diethylsulfamoyl)benzoate
PubChem CID1036854
Molecular FormulaC25H22BrN3O4S
Molecular Weight540.44 g/mol
Exact Mass539.05
IUPAC Name(3-quinoxalin-2-ylphenyl) 4-bromo-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)ccc1Br
InChIInChI=1S/C25H22BrN3O4S/c1-3-29(4-2)34(31,32)24-15-18(12-13-20(24)26)25(30)33-19-9-7-8-17(14-19)23-16-27-21-10-5-6-11-22(21)28-23/h5-16H,3-4H2,1-2H3
InChIKeyFDFRWERXSFLOMF-UHFFFAOYSA-N
XLogP5.31
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.44
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-quinoxalin-2-ylphenyl) 4-bromo-3-(diethylsulfamoyl)benzoate?
The IUPAC name of (3-quinoxalin-2-ylphenyl) 4-bromo-3-(diethylsulfamoyl)benzoate (CID 1036854) is (3-quinoxalin-2-ylphenyl) 4-bromo-3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for (3-quinoxalin-2-ylphenyl) 4-bromo-3-(diethylsulfamoyl)benzoate?
The canonical SMILES for (3-quinoxalin-2-ylphenyl) 4-bromo-3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)ccc1Br.
What is the InChIKey of (3-quinoxalin-2-ylphenyl) 4-bromo-3-(diethylsulfamoyl)benzoate?
The InChIKey is FDFRWERXSFLOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O4S/c1-3-29(4-2)34(31,32)24-15-18(12-13-20(24)26)25(30)33-19-9-7-8-17(14-19)23-16-27-21-10-5-6-11-22(21)28-23/h5-16H,3-4H2,1-2H3.
What are the key properties of (3-quinoxalin-2-ylphenyl) 4-bromo-3-(diethylsulfamoyl)benzoate?
(3-quinoxalin-2-ylphenyl) 4-bromo-3-(diethylsulfamoyl)benzoate has a molecular weight of 540.44 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-quinoxalin-2-ylphenyl) 4-bromo-3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 1036854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).