2,6-difluoro-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]benzamide

C22H15F2N3O2S — CID 46390470

IUPAC2,6-difluoro-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]benzamide
SMILESO=C(Nc1ccc(SCc2nc3ccccc3[nH]c2=O)cc1)c1c(F)cccc1F
InChIInChI=1S/C22H15F2N3O2S/c23-15-4-3-5-16(24)20(15)22(29)25-13-8-10-14(11-9-13)30-12-19-21(28)27-18-7-2-1-6-17(18)26-19/h1-11H,12H2,(H,25,29)(H,27,28)
InChIKeyWUGCYYUNHXERQL-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.75
Rot. Bonds5

About 2,6-difluoro-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]benzamide

2,6-difluoro-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]benzamide (PubChem CID 46390470) has the molecular formula C22H15F2N3O2S and a molecular weight of 423.44 g/mol. Its IUPAC name is 2,6-difluoro-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]benzamide
PubChem CID46390470
Molecular FormulaC22H15F2N3O2S
Molecular Weight423.44 g/mol
Exact Mass423.09
IUPAC Name2,6-difluoro-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]benzamide
SMILESO=C(Nc1ccc(SCc2nc3ccccc3[nH]c2=O)cc1)c1c(F)cccc1F
InChIInChI=1S/C22H15F2N3O2S/c23-15-4-3-5-16(24)20(15)22(29)25-13-8-10-14(11-9-13)30-12-19-21(28)27-18-7-2-1-6-17(18)26-19/h1-11H,12H2,(H,25,29)(H,27,28)
InChIKeyWUGCYYUNHXERQL-UHFFFAOYSA-N
XLogP4.75
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-3-phenylurea
CID 46390482
2-(4-fluorophenyl)-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]acetamide
CID 46390468
2-methoxy-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]benzamide
CID 46390444
2-(4-fluorophenoxy)-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]acetamide
CID 46390480
N-[3-(1H-benzimidazol-2-yl)phenyl]-2,6-difluorobenzamide
CID 3706187
3-[(2-hydroxyphenyl)sulfanylmethyl]-1H-quinoxalin-2-one
CID 62000689
N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-ethoxybenzamide
CID 46390416
2,6-difluoro-N-[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]benzamide
CID 46377437
N-[4-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl]acetamide
CID 15531658
N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide
CID 46390418
N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-(4-fluorophenoxy)acetamide
CID 46390438
3-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1H-quinoxalin-2-one
CID 43304036

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]benzamide (CID 46390470) is 2,6-difluoro-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]benzamide is O=C(Nc1ccc(SCc2nc3ccccc3[nH]c2=O)cc1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]benzamide?
The InChIKey is WUGCYYUNHXERQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O2S/c23-15-4-3-5-16(24)20(15)22(29)25-13-8-10-14(11-9-13)30-12-19-21(28)27-18-7-2-1-6-17(18)26-19/h1-11H,12H2,(H,25,29)(H,27,28).
What are the key properties of 2,6-difluoro-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]benzamide?
2,6-difluoro-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]benzamide has a molecular weight of 423.44 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]benzamide is sourced from PubChem (CID 46390470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).