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

C25H23N3O4S — CID 1250089

IUPAC(3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)c1
InChIInChI=1S/C25H23N3O4S/c1-3-28(4-2)33(30,31)21-12-8-10-19(16-21)25(29)32-20-11-7-9-18(15-20)24-17-26-22-13-5-6-14-23(22)27-24/h5-17H,3-4H2,1-2H3
InChIKeyBWIRSJYVMRLKSH-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.55
Rot. Bonds7

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

(3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)benzoate (PubChem CID 1250089) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is (3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)benzoate
PubChem CID1250089
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name(3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)c1
InChIInChI=1S/C25H23N3O4S/c1-3-28(4-2)33(30,31)21-12-8-10-19(16-21)25(29)32-20-11-7-9-18(15-20)24-17-26-22-13-5-6-14-23(22)27-24/h5-17H,3-4H2,1-2H3
InChIKeyBWIRSJYVMRLKSH-UHFFFAOYSA-N
XLogP4.55
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.55
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) 3-(diethylsulfamoyl)benzoate?
The IUPAC name of (3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)benzoate (CID 1250089) is (3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for (3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for (3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)c1.
What is the InChIKey of (3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)benzoate?
The InChIKey is BWIRSJYVMRLKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-3-28(4-2)33(30,31)21-12-8-10-19(16-21)25(29)32-20-11-7-9-18(15-20)24-17-26-22-13-5-6-14-23(22)27-24/h5-17H,3-4H2,1-2H3.
What are the key properties of (3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)benzoate?
(3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)benzoate has a molecular weight of 461.54 g/mol, XLogP of 4.55, 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) 3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 1250089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).