4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide

C26H27FN4O7S — CID 56966771

IUPAC4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c(OCCOCCO)c(OC)c1
InChIInChI=1S/C26H27FN4O7S/c1-35-18-15-22(24(23(16-18)36-2)38-14-13-37-12-11-32)30-25-26(29-21-6-4-3-5-20(21)28-25)31-39(33,34)19-9-7-17(27)8-10-19/h3-10,15-16,32H,11-14H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyISWJBTDDINAMND-UHFFFAOYSA-N
MW558.59 g/mol
LogP3.72
Rot. Bonds13

About 4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide

4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide (PubChem CID 56966771) has the molecular formula C26H27FN4O7S and a molecular weight of 558.59 g/mol. Its IUPAC name is 4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
PubChem CID56966771
Molecular FormulaC26H27FN4O7S
Molecular Weight558.59 g/mol
Exact Mass558.16
IUPAC Name4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c(OCCOCCO)c(OC)c1
InChIInChI=1S/C26H27FN4O7S/c1-35-18-15-22(24(23(16-18)36-2)38-14-13-37-12-11-32)30-25-26(29-21-6-4-3-5-20(21)28-25)31-39(33,34)19-9-7-17(27)8-10-19/h3-10,15-16,32H,11-14H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyISWJBTDDINAMND-UHFFFAOYSA-N
XLogP3.72
TPSA141.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.59
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide (CID 56966771) is 4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c(OCCOCCO)c(OC)c1.
What is the InChIKey of 4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is ISWJBTDDINAMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O7S/c1-35-18-15-22(24(23(16-18)36-2)38-14-13-37-12-11-32)30-25-26(29-21-6-4-3-5-20(21)28-25)31-39(33,34)19-9-7-17(27)8-10-19/h3-10,15-16,32H,11-14H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of 4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?
4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 558.59 g/mol, XLogP of 3.72, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 56966771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).