(3-quinoxalin-2-ylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate

C25H22ClN3O4S — CID 1216394

IUPAC(3-quinoxalin-2-ylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)c1
InChIInChI=1S/C25H22ClN3O4S/c1-3-29(4-2)34(31,32)19-12-13-21(26)20(15-19)25(30)33-18-9-7-8-17(14-18)24-16-27-22-10-5-6-11-23(22)28-24/h5-16H,3-4H2,1-2H3
InChIKeyUSPJJRXSUZAXKW-UHFFFAOYSA-N
MW495.99 g/mol
LogP5.20
Rot. Bonds7

About (3-quinoxalin-2-ylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate

(3-quinoxalin-2-ylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate (PubChem CID 1216394) has the molecular formula C25H22ClN3O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is (3-quinoxalin-2-ylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(3-quinoxalin-2-ylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate
PubChem CID1216394
Molecular FormulaC25H22ClN3O4S
Molecular Weight495.99 g/mol
Exact Mass495.10
IUPAC Name(3-quinoxalin-2-ylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)c1
InChIInChI=1S/C25H22ClN3O4S/c1-3-29(4-2)34(31,32)19-12-13-21(26)20(15-19)25(30)33-18-9-7-8-17(14-18)24-16-27-22-10-5-6-11-23(22)28-24/h5-16H,3-4H2,1-2H3
InChIKeyUSPJJRXSUZAXKW-UHFFFAOYSA-N
XLogP5.20
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.99
LogP ≤ 55.20
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) 2-chloro-5-(diethylsulfamoyl)benzoate?
The IUPAC name of (3-quinoxalin-2-ylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate (CID 1216394) is (3-quinoxalin-2-ylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate.
What is the SMILES notation for (3-quinoxalin-2-ylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate?
The canonical SMILES for (3-quinoxalin-2-ylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)c1.
What is the InChIKey of (3-quinoxalin-2-ylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate?
The InChIKey is USPJJRXSUZAXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4S/c1-3-29(4-2)34(31,32)19-12-13-21(26)20(15-19)25(30)33-18-9-7-8-17(14-18)24-16-27-22-10-5-6-11-23(22)28-24/h5-16H,3-4H2,1-2H3.
What are the key properties of (3-quinoxalin-2-ylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate?
(3-quinoxalin-2-ylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate has a molecular weight of 495.99 g/mol, XLogP of 5.20, 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) 2-chloro-5-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 1216394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).