1,1,1-trifluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide

C20H21F3N4O6S — CID 56966622

IUPAC1,1,1-trifluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)C(F)(F)F)c(OCCCO)c(OC)c1
InChIInChI=1S/C20H21F3N4O6S/c1-31-12-10-15(17(16(11-12)32-2)33-9-5-8-28)26-18-19(27-34(29,30)20(21,22)23)25-14-7-4-3-6-13(14)24-18/h3-4,6-7,10-11,28H,5,8-9H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyXBWUVJOWGJCGRF-UHFFFAOYSA-N
MW502.47 g/mol
LogP3.41
Rot. Bonds10

About 1,1,1-trifluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide

1,1,1-trifluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide (PubChem CID 56966622) has the molecular formula C20H21F3N4O6S and a molecular weight of 502.47 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide
PubChem CID56966622
Molecular FormulaC20H21F3N4O6S
Molecular Weight502.47 g/mol
Exact Mass502.11
IUPAC Name1,1,1-trifluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)C(F)(F)F)c(OCCCO)c(OC)c1
InChIInChI=1S/C20H21F3N4O6S/c1-31-12-10-15(17(16(11-12)32-2)33-9-5-8-28)26-18-19(27-34(29,30)20(21,22)23)25-14-7-4-3-6-13(14)24-18/h3-4,6-7,10-11,28H,5,8-9H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyXBWUVJOWGJCGRF-UHFFFAOYSA-N
XLogP3.41
TPSA131.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide (CID 56966622) is 1,1,1-trifluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)C(F)(F)F)c(OCCCO)c(OC)c1.
What is the InChIKey of 1,1,1-trifluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide?
The InChIKey is XBWUVJOWGJCGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O6S/c1-31-12-10-15(17(16(11-12)32-2)33-9-5-8-28)26-18-19(27-34(29,30)20(21,22)23)25-14-7-4-3-6-13(14)24-18/h3-4,6-7,10-11,28H,5,8-9H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 1,1,1-trifluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide?
1,1,1-trifluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide has a molecular weight of 502.47 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide is sourced from PubChem (CID 56966622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).