(3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate

C26H25N3O5S — CID 1328060

IUPAC(3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)ccc1OC
InChIInChI=1S/C26H25N3O5S/c1-4-29(5-2)35(31,32)25-16-19(13-14-24(25)33-3)26(30)34-20-10-8-9-18(15-20)23-17-27-21-11-6-7-12-22(21)28-23/h6-17H,4-5H2,1-3H3
InChIKeyKKFJFPJOWYKNQP-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.56
Rot. Bonds8

About (3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate

(3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate (PubChem CID 1328060) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is (3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name(3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate
PubChem CID1328060
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name(3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)ccc1OC
InChIInChI=1S/C26H25N3O5S/c1-4-29(5-2)35(31,32)25-16-19(13-14-24(25)33-3)26(30)34-20-10-8-9-18(15-20)23-17-27-21-11-6-7-12-22(21)28-23/h6-17H,4-5H2,1-3H3
InChIKeyKKFJFPJOWYKNQP-UHFFFAOYSA-N
XLogP4.56
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-Methoxy-3-(pyridin-3-ylsulfamoyl)-benzoic acid methyl ester
CID 56684281
8-Quinolinyl 4-methoxy-3-(4-morpholinylsulfonyl)benzoate
CID 1087790
3-Quinoxalin-2-ylphenyl 2-chloro-5-[(diethylamino)sulfonyl]benzoate
CID 1216394
Methyl 4-methoxy-3-(quinolin-3-ylsulfamoyl)benzoate
CID 24178185
3-(2-Quinoxalinyl)phenyl 4-bromo-3-[(diethylamino)sulfonyl]benzoate
CID 1036854
3-(2-Quinoxalinyl)phenyl 5-[(diethylamino)sulfonyl]-2-methylbenzoate
CID 1330451
US10370333, Example II-15
CID 89768545
3-(Quinoxalin-2-yl)phenyl 3-(diethylsulfamoyl)benzoate
CID 1250089
[8-(Benzenesulfonamido)quinolin-5-yl] 4-methoxybenzoate
CID 139204587
(3-Quinoxalin-2-ylphenyl) 4-fluorobenzoate
CID 23829315
(5-Fluoroquinolin-8-yl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 56006730
(5-Fluoroquinolin-8-yl)methyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 56007151

Frequently Asked Questions

What is the IUPAC name of (3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of (3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate (CID 1328060) is (3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for (3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for (3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)ccc1OC.
What is the InChIKey of (3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate?
The InChIKey is KKFJFPJOWYKNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-4-29(5-2)35(31,32)25-16-19(13-14-24(25)33-3)26(30)34-20-10-8-9-18(15-20)23-17-27-21-11-6-7-12-22(21)28-23/h6-17H,4-5H2,1-3H3.
What are the key properties of (3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate?
(3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate has a molecular weight of 491.57 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-quinoxalin-2-ylphenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 1328060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).