N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetamide

C22H17N7O3S2 — CID 164516861

IUPACN-[4-(pyridin-2-ylsulfamoyl)phenyl]-2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetamide
SMILESO=C(CSc1nc2ccccc2n2cnnc12)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C22H17N7O3S2/c30-20(13-33-22-21-27-24-14-29(21)18-6-2-1-5-17(18)26-22)25-15-8-10-16(11-9-15)34(31,32)28-19-7-3-4-12-23-19/h1-12,14H,13H2,(H,23,28)(H,25,30)
InChIKeyLHFXYOYUZZPXSR-UHFFFAOYSA-N
MW491.56 g/mol
LogP3.20
Rot. Bonds7

About N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetamide

N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetamide (PubChem CID 164516861) has the molecular formula C22H17N7O3S2 and a molecular weight of 491.56 g/mol. Its IUPAC name is N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[4-(pyridin-2-ylsulfamoyl)phenyl]-2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetamide
PubChem CID164516861
Molecular FormulaC22H17N7O3S2
Molecular Weight491.56 g/mol
Exact Mass491.08
IUPAC NameN-[4-(pyridin-2-ylsulfamoyl)phenyl]-2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetamide
SMILESO=C(CSc1nc2ccccc2n2cnnc12)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C22H17N7O3S2/c30-20(13-33-22-21-27-24-14-29(21)18-6-2-1-5-17(18)26-22)25-15-8-10-16(11-9-15)34(31,32)28-19-7-3-4-12-23-19/h1-12,14H,13H2,(H,23,28)(H,25,30)
InChIKeyLHFXYOYUZZPXSR-UHFFFAOYSA-N
XLogP3.20
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetamide?
The IUPAC name of N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetamide (CID 164516861) is N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetamide.
What is the SMILES notation for N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetamide?
The canonical SMILES for N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetamide is O=C(CSc1nc2ccccc2n2cnnc12)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1.
What is the InChIKey of N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetamide?
The InChIKey is LHFXYOYUZZPXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O3S2/c30-20(13-33-22-21-27-24-14-29(21)18-6-2-1-5-17(18)26-22)25-15-8-10-16(11-9-15)34(31,32)28-19-7-3-4-12-23-19/h1-12,14H,13H2,(H,23,28)(H,25,30).
What are the key properties of N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetamide?
N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetamide has a molecular weight of 491.56 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetamide is sourced from PubChem (CID 164516861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).