4-[[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide

C26H27N5O5S — CID 24993122

IUPAC4-[[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C(=O)N(C)C)cc2)c1
InChIInChI=1S/C26H27N5O5S/c1-31(2)26(33)18-9-12-20(13-10-18)37(34,35)30-25-24(27-21-6-4-5-7-22(21)28-25)29-23-16-19(36-3)11-8-17(23)14-15-32/h4-13,16,32H,14-15H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyFZDLZLXHOIAYAH-UHFFFAOYSA-N
MW521.60 g/mol
LogP3.42
Rot. Bonds9

About 4-[[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide

4-[[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide (PubChem CID 24993122) has the molecular formula C26H27N5O5S and a molecular weight of 521.60 g/mol. Its IUPAC name is 4-[[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide
PubChem CID24993122
Molecular FormulaC26H27N5O5S
Molecular Weight521.60 g/mol
Exact Mass521.17
IUPAC Name4-[[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C(=O)N(C)C)cc2)c1
InChIInChI=1S/C26H27N5O5S/c1-31(2)26(33)18-9-12-20(13-10-18)37(34,35)30-25-24(27-21-6-4-5-7-22(21)28-25)29-23-16-19(36-3)11-8-17(23)14-15-32/h4-13,16,32H,14-15H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyFZDLZLXHOIAYAH-UHFFFAOYSA-N
XLogP3.42
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide (CID 24993122) is 4-[[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide is COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C(=O)N(C)C)cc2)c1.
What is the InChIKey of 4-[[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide?
The InChIKey is FZDLZLXHOIAYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O5S/c1-31(2)26(33)18-9-12-20(13-10-18)37(34,35)30-25-24(27-21-6-4-5-7-22(21)28-25)29-23-16-19(36-3)11-8-17(23)14-15-32/h4-13,16,32H,14-15H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of 4-[[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide?
4-[[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide has a molecular weight of 521.60 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 24993122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).