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

C26H26F2N4O7S — CID 56967054

IUPAC3,4-difluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)c(F)c2)c(OCCOCCO)c(OC)c1
InChIInChI=1S/C26H26F2N4O7S/c1-36-16-13-22(24(23(14-16)37-2)39-12-11-38-10-9-33)31-25-26(30-21-6-4-3-5-20(21)29-25)32-40(34,35)17-7-8-18(27)19(28)15-17/h3-8,13-15,33H,9-12H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyGHOAYALDOUPCHS-UHFFFAOYSA-N
MW576.58 g/mol
LogP3.86
Rot. Bonds13

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

3,4-difluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide (PubChem CID 56967054) has the molecular formula C26H26F2N4O7S and a molecular weight of 576.58 g/mol. Its IUPAC name is 3,4-difluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
PubChem CID56967054
Molecular FormulaC26H26F2N4O7S
Molecular Weight576.58 g/mol
Exact Mass576.15
IUPAC Name3,4-difluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)c(F)c2)c(OCCOCCO)c(OC)c1
InChIInChI=1S/C26H26F2N4O7S/c1-36-16-13-22(24(23(14-16)37-2)39-12-11-38-10-9-33)31-25-26(30-21-6-4-3-5-20(21)29-25)32-40(34,35)17-7-8-18(27)19(28)15-17/h3-8,13-15,33H,9-12H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyGHOAYALDOUPCHS-UHFFFAOYSA-N
XLogP3.86
TPSA141.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.58
LogP ≤ 53.86
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 3,4-difluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide (CID 56967054) is 3,4-difluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)c(F)c2)c(OCCOCCO)c(OC)c1.
What is the InChIKey of 3,4-difluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is GHOAYALDOUPCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O7S/c1-36-16-13-22(24(23(14-16)37-2)39-12-11-38-10-9-33)31-25-26(30-21-6-4-3-5-20(21)29-25)32-40(34,35)17-7-8-18(27)19(28)15-17/h3-8,13-15,33H,9-12H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of 3,4-difluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?
3,4-difluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 576.58 g/mol, XLogP of 3.86, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 56967054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).