2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(2-hydroxypropyl)anilino]acetamide

C27H30N6O6S — CID 67162947

IUPAC2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(2-hydroxypropyl)anilino]acetamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(N(CC(N)=O)CC(C)O)c2)cc(OC)c1
InChIInChI=1S/C27H30N6O6S/c1-17(34)15-33(16-25(28)35)19-7-6-8-22(13-19)40(36,37)32-27-26(30-23-9-4-5-10-24(23)31-27)29-18-11-20(38-2)14-21(12-18)39-3/h4-14,17,34H,15-16H2,1-3H3,(H2,28,35)(H,29,30)(H,31,32)
InChIKeyIMSPOCRYVYPVFS-UHFFFAOYSA-N
MW566.64 g/mol
LogP2.86
Rot. Bonds12

About 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(2-hydroxypropyl)anilino]acetamide

2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(2-hydroxypropyl)anilino]acetamide (PubChem CID 67162947) has the molecular formula C27H30N6O6S and a molecular weight of 566.64 g/mol. Its IUPAC name is 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(2-hydroxypropyl)anilino]acetamide.

Molecular Properties

Compound Name2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(2-hydroxypropyl)anilino]acetamide
PubChem CID67162947
Molecular FormulaC27H30N6O6S
Molecular Weight566.64 g/mol
Exact Mass566.19
IUPAC Name2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(2-hydroxypropyl)anilino]acetamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(N(CC(N)=O)CC(C)O)c2)cc(OC)c1
InChIInChI=1S/C27H30N6O6S/c1-17(34)15-33(16-25(28)35)19-7-6-8-22(13-19)40(36,37)32-27-26(30-23-9-4-5-10-24(23)31-27)29-18-11-20(38-2)14-21(12-18)39-3/h4-14,17,34H,15-16H2,1-3H3,(H2,28,35)(H,29,30)(H,31,32)
InChIKeyIMSPOCRYVYPVFS-UHFFFAOYSA-N
XLogP2.86
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.64
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(2-hydroxypropyl)anilino]acetamide?
The IUPAC name of 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(2-hydroxypropyl)anilino]acetamide (CID 67162947) is 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(2-hydroxypropyl)anilino]acetamide.
What is the SMILES notation for 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(2-hydroxypropyl)anilino]acetamide?
The canonical SMILES for 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(2-hydroxypropyl)anilino]acetamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(N(CC(N)=O)CC(C)O)c2)cc(OC)c1.
What is the InChIKey of 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(2-hydroxypropyl)anilino]acetamide?
The InChIKey is IMSPOCRYVYPVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O6S/c1-17(34)15-33(16-25(28)35)19-7-6-8-22(13-19)40(36,37)32-27-26(30-23-9-4-5-10-24(23)31-27)29-18-11-20(38-2)14-21(12-18)39-3/h4-14,17,34H,15-16H2,1-3H3,(H2,28,35)(H,29,30)(H,31,32).
What are the key properties of 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(2-hydroxypropyl)anilino]acetamide?
2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(2-hydroxypropyl)anilino]acetamide has a molecular weight of 566.64 g/mol, XLogP of 2.86, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(2-hydroxypropyl)anilino]acetamide is sourced from PubChem (CID 67162947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).