1,1-difluoro-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide

C21H24F2N4O6S — CID 56967293

IUPAC1,1-difluoro-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)C(F)F)c(OCCC(C)O)c(OC)c1
InChIInChI=1S/C21H24F2N4O6S/c1-12(28)8-9-33-18-16(10-13(31-2)11-17(18)32-3)26-19-20(27-34(29,30)21(22)23)25-15-7-5-4-6-14(15)24-19/h4-7,10-12,21,28H,8-9H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyIDKCCDNMXIXUFD-UHFFFAOYSA-N
MW498.51 g/mol
LogP3.50
Rot. Bonds11

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

1,1-difluoro-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide (PubChem CID 56967293) has the molecular formula C21H24F2N4O6S and a molecular weight of 498.51 g/mol. Its IUPAC name is 1,1-difluoro-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide
PubChem CID56967293
Molecular FormulaC21H24F2N4O6S
Molecular Weight498.51 g/mol
Exact Mass498.14
IUPAC Name1,1-difluoro-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)C(F)F)c(OCCC(C)O)c(OC)c1
InChIInChI=1S/C21H24F2N4O6S/c1-12(28)8-9-33-18-16(10-13(31-2)11-17(18)32-3)26-19-20(27-34(29,30)21(22)23)25-15-7-5-4-6-14(15)24-19/h4-7,10-12,21,28H,8-9H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyIDKCCDNMXIXUFD-UHFFFAOYSA-N
XLogP3.50
TPSA131.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide?
The IUPAC name of 1,1-difluoro-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide (CID 56967293) is 1,1-difluoro-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)C(F)F)c(OCCC(C)O)c(OC)c1.
What is the InChIKey of 1,1-difluoro-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide?
The InChIKey is IDKCCDNMXIXUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O6S/c1-12(28)8-9-33-18-16(10-13(31-2)11-17(18)32-3)26-19-20(27-34(29,30)21(22)23)25-15-7-5-4-6-14(15)24-19/h4-7,10-12,21,28H,8-9H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of 1,1-difluoro-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide?
1,1-difluoro-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide has a molecular weight of 498.51 g/mol, XLogP of 3.50, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide is sourced from PubChem (CID 56967293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).