N-[3-(2,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide

C22H19FN4O4S — CID 1416843

IUPACN-[3-(2,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide
SMILESCOc1ccc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C22H19FN4O4S/c1-30-15-9-12-20(31-2)19(13-15)26-21-22(25-18-6-4-3-5-17(18)24-21)27-32(28,29)16-10-7-14(23)8-11-16/h3-13H,1-2H3,(H,24,26)(H,25,27)
InChIKeyJPEFDJOHLPERCB-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.33
Rot. Bonds7

About N-[3-(2,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide

N-[3-(2,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide (PubChem CID 1416843) has the molecular formula C22H19FN4O4S and a molecular weight of 454.48 g/mol. Its IUPAC name is N-[3-(2,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide
PubChem CID1416843
Molecular FormulaC22H19FN4O4S
Molecular Weight454.48 g/mol
Exact Mass454.11
IUPAC NameN-[3-(2,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide
SMILESCOc1ccc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C22H19FN4O4S/c1-30-15-9-12-20(31-2)19(13-15)26-21-22(25-18-6-4-3-5-17(18)24-21)27-32(28,29)16-10-7-14(23)8-11-16/h3-13H,1-2H3,(H,24,26)(H,25,27)
InChIKeyJPEFDJOHLPERCB-UHFFFAOYSA-N
XLogP4.33
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-(2,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide (CID 1416843) is N-[3-(2,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(2,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-(2,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide is COc1ccc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-[3-(2,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide?
The InChIKey is JPEFDJOHLPERCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4S/c1-30-15-9-12-20(31-2)19(13-15)26-21-22(25-18-6-4-3-5-17(18)24-21)27-32(28,29)16-10-7-14(23)8-11-16/h3-13H,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-[3-(2,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide?
N-[3-(2,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide has a molecular weight of 454.48 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 1416843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).