5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide

C26H26ClFN6O4S — CID 25100847

IUPAC5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide
SMILESCOc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)c(C(=O)NCCN(C)C)c2)c1
InChIInChI=1S/C26H26ClFN6O4S/c1-34(2)13-12-29-26(35)18-15-17(9-11-20(18)28)39(36,37)33-25-24(30-21-6-4-5-7-22(21)31-25)32-23-14-16(38-3)8-10-19(23)27/h4-11,14-15H,12-13H2,1-3H3,(H,29,35)(H,30,32)(H,31,33)
InChIKeyQORXIQKOOHCKHF-UHFFFAOYSA-N
MW573.05 g/mol
LogP4.27
Rot. Bonds10

About 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide

5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide (PubChem CID 25100847) has the molecular formula C26H26ClFN6O4S and a molecular weight of 573.05 g/mol. Its IUPAC name is 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide
PubChem CID25100847
Molecular FormulaC26H26ClFN6O4S
Molecular Weight573.05 g/mol
Exact Mass572.14
IUPAC Name5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide
SMILESCOc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)c(C(=O)NCCN(C)C)c2)c1
InChIInChI=1S/C26H26ClFN6O4S/c1-34(2)13-12-29-26(35)18-15-17(9-11-20(18)28)39(36,37)33-25-24(30-21-6-4-5-7-22(21)31-25)32-23-14-16(38-3)8-10-19(23)27/h4-11,14-15H,12-13H2,1-3H3,(H,29,35)(H,30,32)(H,31,33)
InChIKeyQORXIQKOOHCKHF-UHFFFAOYSA-N
XLogP4.27
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.05
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide?
The IUPAC name of 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide (CID 25100847) is 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide?
The canonical SMILES for 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide is COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)c(C(=O)NCCN(C)C)c2)c1.
What is the InChIKey of 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide?
The InChIKey is QORXIQKOOHCKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O4S/c1-34(2)13-12-29-26(35)18-15-17(9-11-20(18)28)39(36,37)33-25-24(30-21-6-4-5-7-22(21)31-25)32-23-14-16(38-3)8-10-19(23)27/h4-11,14-15H,12-13H2,1-3H3,(H,29,35)(H,30,32)(H,31,33).
What are the key properties of 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide?
5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide has a molecular weight of 573.05 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide is sourced from PubChem (CID 25100847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).