4-cyano-N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide

C24H19F2N5O5S — CID 56966045

IUPAC4-cyano-N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
SMILESCOc1cc(OC(F)F)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C#N)cc2)c1OC
InChIInChI=1S/C24H19F2N5O5S/c1-34-20-12-15(36-24(25)26)11-19(21(20)35-2)30-22-23(29-18-6-4-3-5-17(18)28-22)31-37(32,33)16-9-7-14(13-27)8-10-16/h3-12,24H,1-2H3,(H,28,30)(H,29,31)
InChIKeyFCPRVFIAWXPZAQ-UHFFFAOYSA-N
MW527.51 g/mol
LogP4.66
Rot. Bonds9

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

4-cyano-N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide (PubChem CID 56966045) has the molecular formula C24H19F2N5O5S and a molecular weight of 527.51 g/mol. Its IUPAC name is 4-cyano-N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
PubChem CID56966045
Molecular FormulaC24H19F2N5O5S
Molecular Weight527.51 g/mol
Exact Mass527.11
IUPAC Name4-cyano-N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
SMILESCOc1cc(OC(F)F)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C#N)cc2)c1OC
InChIInChI=1S/C24H19F2N5O5S/c1-34-20-12-15(36-24(25)26)11-19(21(20)35-2)30-22-23(29-18-6-4-3-5-17(18)28-22)31-37(32,33)16-9-7-14(13-27)8-10-16/h3-12,24H,1-2H3,(H,28,30)(H,29,31)
InChIKeyFCPRVFIAWXPZAQ-UHFFFAOYSA-N
XLogP4.66
TPSA135.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide (CID 56966045) is 4-cyano-N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide is COc1cc(OC(F)F)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C#N)cc2)c1OC.
What is the InChIKey of 4-cyano-N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is FCPRVFIAWXPZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O5S/c1-34-20-12-15(36-24(25)26)11-19(21(20)35-2)30-22-23(29-18-6-4-3-5-17(18)28-22)31-37(32,33)16-9-7-14(13-27)8-10-16/h3-12,24H,1-2H3,(H,28,30)(H,29,31).
What are the key properties of 4-cyano-N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?
4-cyano-N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 527.51 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 56966045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).