3,4-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide

C25H24F2N4O6S — CID 56967053

IUPAC3,4-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)c(F)c2)c(OCCCO)c(OC)c1
InChIInChI=1S/C25H24F2N4O6S/c1-35-15-12-21(23(22(13-15)36-2)37-11-5-10-32)30-24-25(29-20-7-4-3-6-19(20)28-24)31-38(33,34)16-8-9-17(26)18(27)14-16/h3-4,6-9,12-14,32H,5,10-11H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyMRUDUAVKNUEVEK-UHFFFAOYSA-N
MW546.55 g/mol
LogP4.23
Rot. Bonds11

About 3,4-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide

3,4-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide (PubChem CID 56967053) has the molecular formula C25H24F2N4O6S and a molecular weight of 546.55 g/mol. Its IUPAC name is 3,4-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
PubChem CID56967053
Molecular FormulaC25H24F2N4O6S
Molecular Weight546.55 g/mol
Exact Mass546.14
IUPAC Name3,4-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)c(F)c2)c(OCCCO)c(OC)c1
InChIInChI=1S/C25H24F2N4O6S/c1-35-15-12-21(23(22(13-15)36-2)37-11-5-10-32)30-24-25(29-20-7-4-3-6-19(20)28-24)31-38(33,34)16-8-9-17(26)18(27)14-16/h3-4,6-9,12-14,32H,5,10-11H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyMRUDUAVKNUEVEK-UHFFFAOYSA-N
XLogP4.23
TPSA131.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3,4-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide (CID 56967053) is 3,4-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)c(F)c2)c(OCCCO)c(OC)c1.
What is the InChIKey of 3,4-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is MRUDUAVKNUEVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O6S/c1-35-15-12-21(23(22(13-15)36-2)37-11-5-10-32)30-24-25(29-20-7-4-3-6-19(20)28-24)31-38(33,34)16-8-9-17(26)18(27)14-16/h3-4,6-9,12-14,32H,5,10-11H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of 3,4-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?
3,4-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 546.55 g/mol, XLogP of 4.23, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 56967053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).