5-[(4-methylsulfonylphenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carbohydrazide

C24H19F3N4O4S — CID 174505173

IUPAC5-[(4-methylsulfonylphenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carbohydrazide
SMILESCS(=O)(=O)c1ccc(Cc2cccc3nc(C(=O)NN)c(=O)n(-c4cccc(C(F)(F)F)c4)c23)cc1
InChIInChI=1S/C24H19F3N4O4S/c1-36(34,35)18-10-8-14(9-11-18)12-15-4-2-7-19-21(15)31(23(33)20(29-19)22(32)30-28)17-6-3-5-16(13-17)24(25,26)27/h2-11,13H,12,28H2,1H3,(H,30,32)
InChIKeyXCWFXJHTUJDQLY-UHFFFAOYSA-N
MW516.50 g/mol
LogP3.00
Rot. Bonds5

About 5-[(4-methylsulfonylphenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carbohydrazide

5-[(4-methylsulfonylphenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carbohydrazide (PubChem CID 174505173) has the molecular formula C24H19F3N4O4S and a molecular weight of 516.50 g/mol. Its IUPAC name is 5-[(4-methylsulfonylphenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carbohydrazide.

Molecular Properties

Compound Name5-[(4-methylsulfonylphenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carbohydrazide
PubChem CID174505173
Molecular FormulaC24H19F3N4O4S
Molecular Weight516.50 g/mol
Exact Mass516.11
IUPAC Name5-[(4-methylsulfonylphenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carbohydrazide
SMILESCS(=O)(=O)c1ccc(Cc2cccc3nc(C(=O)NN)c(=O)n(-c4cccc(C(F)(F)F)c4)c23)cc1
InChIInChI=1S/C24H19F3N4O4S/c1-36(34,35)18-10-8-14(9-11-18)12-15-4-2-7-19-21(15)31(23(33)20(29-19)22(32)30-28)17-6-3-5-16(13-17)24(25,26)27/h2-11,13H,12,28H2,1H3,(H,30,32)
InChIKeyXCWFXJHTUJDQLY-UHFFFAOYSA-N
XLogP3.00
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylsulfonylphenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carbohydrazide?
The IUPAC name of 5-[(4-methylsulfonylphenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carbohydrazide (CID 174505173) is 5-[(4-methylsulfonylphenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carbohydrazide.
What is the SMILES notation for 5-[(4-methylsulfonylphenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carbohydrazide?
The canonical SMILES for 5-[(4-methylsulfonylphenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carbohydrazide is CS(=O)(=O)c1ccc(Cc2cccc3nc(C(=O)NN)c(=O)n(-c4cccc(C(F)(F)F)c4)c23)cc1.
What is the InChIKey of 5-[(4-methylsulfonylphenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carbohydrazide?
The InChIKey is XCWFXJHTUJDQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O4S/c1-36(34,35)18-10-8-14(9-11-18)12-15-4-2-7-19-21(15)31(23(33)20(29-19)22(32)30-28)17-6-3-5-16(13-17)24(25,26)27/h2-11,13H,12,28H2,1H3,(H,30,32).
What are the key properties of 5-[(4-methylsulfonylphenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carbohydrazide?
5-[(4-methylsulfonylphenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carbohydrazide has a molecular weight of 516.50 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylsulfonylphenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carbohydrazide is sourced from PubChem (CID 174505173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).