4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide

C28H28F3N5O7S — CID 56967230

IUPAC4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)c(OCCCO)c(OC)c1
InChIInChI=1S/C28H28F3N5O7S/c1-41-18-14-22(24(23(15-18)42-2)43-13-5-12-37)35-25-26(34-21-7-4-3-6-20(21)33-25)36-44(39,40)19-10-8-17(9-11-19)27(38)32-16-28(29,30)31/h3-4,6-11,14-15,37H,5,12-13,16H2,1-2H3,(H,32,38)(H,33,35)(H,34,36)
InChIKeyOCMZAMPPVPGMBH-UHFFFAOYSA-N
MW635.62 g/mol
LogP4.24
Rot. Bonds13

About 4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide

4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 56967230) has the molecular formula C28H28F3N5O7S and a molecular weight of 635.62 g/mol. Its IUPAC name is 4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID56967230
Molecular FormulaC28H28F3N5O7S
Molecular Weight635.62 g/mol
Exact Mass635.17
IUPAC Name4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)c(OCCCO)c(OC)c1
InChIInChI=1S/C28H28F3N5O7S/c1-41-18-14-22(24(23(15-18)42-2)43-13-5-12-37)35-25-26(34-21-7-4-3-6-20(21)33-25)36-44(39,40)19-10-8-17(9-11-19)27(38)32-16-28(29,30)31/h3-4,6-11,14-15,37H,5,12-13,16H2,1-2H3,(H,32,38)(H,33,35)(H,34,36)
InChIKeyOCMZAMPPVPGMBH-UHFFFAOYSA-N
XLogP4.24
TPSA161.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.62
LogP ≤ 54.24
H-Bond Donors ≤ 54
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-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 56967230) is 4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)c(OCCCO)c(OC)c1.
What is the InChIKey of 4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is OCMZAMPPVPGMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O7S/c1-41-18-14-22(24(23(15-18)42-2)43-13-5-12-37)35-25-26(34-21-7-4-3-6-20(21)33-25)36-44(39,40)19-10-8-17(9-11-19)27(38)32-16-28(29,30)31/h3-4,6-11,14-15,37H,5,12-13,16H2,1-2H3,(H,32,38)(H,33,35)(H,34,36).
What are the key properties of 4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 635.62 g/mol, XLogP of 4.24, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 56967230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).