N-(3-sulfamoylphenyl)-2-[4-(2,2,2-trifluoroethoxy)phenoxy]quinoline-3-carboxamide

C24H18F3N3O5S — CID 78319560

IUPACN-(3-sulfamoylphenyl)-2-[4-(2,2,2-trifluoroethoxy)phenoxy]quinoline-3-carboxamide
SMILESNS(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3nc2Oc2ccc(OCC(F)(F)F)cc2)c1
InChIInChI=1S/C24H18F3N3O5S/c25-24(26,27)14-34-17-8-10-18(11-9-17)35-23-20(12-15-4-1-2-7-21(15)30-23)22(31)29-16-5-3-6-19(13-16)36(28,32)33/h1-13H,14H2,(H,29,31)(H2,28,32,33)
InChIKeyYMJFOCACXKLBRK-UHFFFAOYSA-N
MW517.49 g/mol
LogP4.87
Rot. Bonds7

About N-(3-sulfamoylphenyl)-2-[4-(2,2,2-trifluoroethoxy)phenoxy]quinoline-3-carboxamide

N-(3-sulfamoylphenyl)-2-[4-(2,2,2-trifluoroethoxy)phenoxy]quinoline-3-carboxamide (PubChem CID 78319560) has the molecular formula C24H18F3N3O5S and a molecular weight of 517.49 g/mol. Its IUPAC name is N-(3-sulfamoylphenyl)-2-[4-(2,2,2-trifluoroethoxy)phenoxy]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-sulfamoylphenyl)-2-[4-(2,2,2-trifluoroethoxy)phenoxy]quinoline-3-carboxamide
PubChem CID78319560
Molecular FormulaC24H18F3N3O5S
Molecular Weight517.49 g/mol
Exact Mass517.09
IUPAC NameN-(3-sulfamoylphenyl)-2-[4-(2,2,2-trifluoroethoxy)phenoxy]quinoline-3-carboxamide
SMILESNS(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3nc2Oc2ccc(OCC(F)(F)F)cc2)c1
InChIInChI=1S/C24H18F3N3O5S/c25-24(26,27)14-34-17-8-10-18(11-9-17)35-23-20(12-15-4-1-2-7-21(15)30-23)22(31)29-16-5-3-6-19(13-16)36(28,32)33/h1-13H,14H2,(H,29,31)(H2,28,32,33)
InChIKeyYMJFOCACXKLBRK-UHFFFAOYSA-N
XLogP4.87
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.49
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-sulfamoylphenyl)-2-[4-(2,2,2-trifluoroethoxy)phenoxy]quinoline-3-carboxamide?
The IUPAC name of N-(3-sulfamoylphenyl)-2-[4-(2,2,2-trifluoroethoxy)phenoxy]quinoline-3-carboxamide (CID 78319560) is N-(3-sulfamoylphenyl)-2-[4-(2,2,2-trifluoroethoxy)phenoxy]quinoline-3-carboxamide.
What is the SMILES notation for N-(3-sulfamoylphenyl)-2-[4-(2,2,2-trifluoroethoxy)phenoxy]quinoline-3-carboxamide?
The canonical SMILES for N-(3-sulfamoylphenyl)-2-[4-(2,2,2-trifluoroethoxy)phenoxy]quinoline-3-carboxamide is NS(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3nc2Oc2ccc(OCC(F)(F)F)cc2)c1.
What is the InChIKey of N-(3-sulfamoylphenyl)-2-[4-(2,2,2-trifluoroethoxy)phenoxy]quinoline-3-carboxamide?
The InChIKey is YMJFOCACXKLBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O5S/c25-24(26,27)14-34-17-8-10-18(11-9-17)35-23-20(12-15-4-1-2-7-21(15)30-23)22(31)29-16-5-3-6-19(13-16)36(28,32)33/h1-13H,14H2,(H,29,31)(H2,28,32,33).
What are the key properties of N-(3-sulfamoylphenyl)-2-[4-(2,2,2-trifluoroethoxy)phenoxy]quinoline-3-carboxamide?
N-(3-sulfamoylphenyl)-2-[4-(2,2,2-trifluoroethoxy)phenoxy]quinoline-3-carboxamide has a molecular weight of 517.49 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-sulfamoylphenyl)-2-[4-(2,2,2-trifluoroethoxy)phenoxy]quinoline-3-carboxamide is sourced from PubChem (CID 78319560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).