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

C22H18ClFN4O4S — CID 56601797

IUPAC3-chloro-N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)c(Cl)c2)cc(OC)c1
InChIInChI=1S/C22H18ClFN4O4S/c1-31-14-9-13(10-15(11-14)32-2)25-21-22(27-20-6-4-3-5-19(20)26-21)28-33(29,30)16-7-8-18(24)17(23)12-16/h3-12H,1-2H3,(H,25,26)(H,27,28)
InChIKeyZUBHNNABXGGYOC-UHFFFAOYSA-N
MW488.93 g/mol
LogP4.98
Rot. Bonds7

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

3-chloro-N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide (PubChem CID 56601797) has the molecular formula C22H18ClFN4O4S and a molecular weight of 488.93 g/mol. Its IUPAC name is 3-chloro-N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide
PubChem CID56601797
Molecular FormulaC22H18ClFN4O4S
Molecular Weight488.93 g/mol
Exact Mass488.07
IUPAC Name3-chloro-N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)c(Cl)c2)cc(OC)c1
InChIInChI=1S/C22H18ClFN4O4S/c1-31-14-9-13(10-15(11-14)32-2)25-21-22(27-20-6-4-3-5-19(20)26-21)28-33(29,30)16-7-8-18(24)17(23)12-16/h3-12H,1-2H3,(H,25,26)(H,27,28)
InChIKeyZUBHNNABXGGYOC-UHFFFAOYSA-N
XLogP4.98
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.93
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide (CID 56601797) is 3-chloro-N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)c(Cl)c2)cc(OC)c1.
What is the InChIKey of 3-chloro-N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide?
The InChIKey is ZUBHNNABXGGYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O4S/c1-31-14-9-13(10-15(11-14)32-2)25-21-22(27-20-6-4-3-5-19(20)26-21)28-33(29,30)16-7-8-18(24)17(23)12-16/h3-12H,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 3-chloro-N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide?
3-chloro-N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide has a molecular weight of 488.93 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 56601797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).