methyl 5-(3-phenylsulfanylquinoxalin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate

C23H16F3N3O5S2 — CID 139753807

IUPACmethyl 5-(3-phenylsulfanylquinoxalin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate
SMILESCOC(=O)c1cc(Oc2nc3ccccc3nc2Sc2ccccc2)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H16F3N3O5S2/c1-33-22(30)16-13-14(11-12-17(16)29-36(31,32)23(24,25)26)34-20-21(35-15-7-3-2-4-8-15)28-19-10-6-5-9-18(19)27-20/h2-13,29H,1H3
InChIKeyZNMPMYITHAGEAK-UHFFFAOYSA-N
MW535.53 g/mol
LogP5.62
Rot. Bonds7

About methyl 5-(3-phenylsulfanylquinoxalin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate

methyl 5-(3-phenylsulfanylquinoxalin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate (PubChem CID 139753807) has the molecular formula C23H16F3N3O5S2 and a molecular weight of 535.53 g/mol. Its IUPAC name is methyl 5-(3-phenylsulfanylquinoxalin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-(3-phenylsulfanylquinoxalin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate
PubChem CID139753807
Molecular FormulaC23H16F3N3O5S2
Molecular Weight535.53 g/mol
Exact Mass535.05
IUPAC Namemethyl 5-(3-phenylsulfanylquinoxalin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate
SMILESCOC(=O)c1cc(Oc2nc3ccccc3nc2Sc2ccccc2)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H16F3N3O5S2/c1-33-22(30)16-13-14(11-12-17(16)29-36(31,32)23(24,25)26)34-20-21(35-15-7-3-2-4-8-15)28-19-10-6-5-9-18(19)27-20/h2-13,29H,1H3
InChIKeyZNMPMYITHAGEAK-UHFFFAOYSA-N
XLogP5.62
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-phenylsulfanylquinoxalin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate?
The IUPAC name of methyl 5-(3-phenylsulfanylquinoxalin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate (CID 139753807) is methyl 5-(3-phenylsulfanylquinoxalin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate.
What is the SMILES notation for methyl 5-(3-phenylsulfanylquinoxalin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate?
The canonical SMILES for methyl 5-(3-phenylsulfanylquinoxalin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate is COC(=O)c1cc(Oc2nc3ccccc3nc2Sc2ccccc2)ccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 5-(3-phenylsulfanylquinoxalin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate?
The InChIKey is ZNMPMYITHAGEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O5S2/c1-33-22(30)16-13-14(11-12-17(16)29-36(31,32)23(24,25)26)34-20-21(35-15-7-3-2-4-8-15)28-19-10-6-5-9-18(19)27-20/h2-13,29H,1H3.
What are the key properties of methyl 5-(3-phenylsulfanylquinoxalin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate?
methyl 5-(3-phenylsulfanylquinoxalin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate has a molecular weight of 535.53 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-phenylsulfanylquinoxalin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate is sourced from PubChem (CID 139753807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).