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

C23H16F3N3O5S — CID 78319587

IUPACN-(3-sulfamoylphenyl)-2-[4-(trifluoromethoxy)phenoxy]quinoline-3-carboxamide
SMILESNS(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3nc2Oc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C23H16F3N3O5S/c24-23(25,26)34-17-10-8-16(9-11-17)33-22-19(12-14-4-1-2-7-20(14)29-22)21(30)28-15-5-3-6-18(13-15)35(27,31)32/h1-13H,(H,28,30)(H2,27,31,32)
InChIKeyNELWRUKPAAXJON-UHFFFAOYSA-N
MW503.46 g/mol
LogP4.83
Rot. Bonds6

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

N-(3-sulfamoylphenyl)-2-[4-(trifluoromethoxy)phenoxy]quinoline-3-carboxamide (PubChem CID 78319587) has the molecular formula C23H16F3N3O5S and a molecular weight of 503.46 g/mol. Its IUPAC name is N-(3-sulfamoylphenyl)-2-[4-(trifluoromethoxy)phenoxy]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-sulfamoylphenyl)-2-[4-(trifluoromethoxy)phenoxy]quinoline-3-carboxamide
PubChem CID78319587
Molecular FormulaC23H16F3N3O5S
Molecular Weight503.46 g/mol
Exact Mass503.08
IUPAC NameN-(3-sulfamoylphenyl)-2-[4-(trifluoromethoxy)phenoxy]quinoline-3-carboxamide
SMILESNS(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3nc2Oc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C23H16F3N3O5S/c24-23(25,26)34-17-10-8-16(9-11-17)33-22-19(12-14-4-1-2-7-20(14)29-22)21(30)28-15-5-3-6-18(13-15)35(27,31)32/h1-13H,(H,28,30)(H2,27,31,32)
InChIKeyNELWRUKPAAXJON-UHFFFAOYSA-N
XLogP4.83
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.46
LogP ≤ 54.83
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-(trifluoromethoxy)phenoxy]quinoline-3-carboxamide?
The IUPAC name of N-(3-sulfamoylphenyl)-2-[4-(trifluoromethoxy)phenoxy]quinoline-3-carboxamide (CID 78319587) is N-(3-sulfamoylphenyl)-2-[4-(trifluoromethoxy)phenoxy]quinoline-3-carboxamide.
What is the SMILES notation for N-(3-sulfamoylphenyl)-2-[4-(trifluoromethoxy)phenoxy]quinoline-3-carboxamide?
The canonical SMILES for N-(3-sulfamoylphenyl)-2-[4-(trifluoromethoxy)phenoxy]quinoline-3-carboxamide is NS(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3nc2Oc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of N-(3-sulfamoylphenyl)-2-[4-(trifluoromethoxy)phenoxy]quinoline-3-carboxamide?
The InChIKey is NELWRUKPAAXJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O5S/c24-23(25,26)34-17-10-8-16(9-11-17)33-22-19(12-14-4-1-2-7-20(14)29-22)21(30)28-15-5-3-6-18(13-15)35(27,31)32/h1-13H,(H,28,30)(H2,27,31,32).
What are the key properties of N-(3-sulfamoylphenyl)-2-[4-(trifluoromethoxy)phenoxy]quinoline-3-carboxamide?
N-(3-sulfamoylphenyl)-2-[4-(trifluoromethoxy)phenoxy]quinoline-3-carboxamide has a molecular weight of 503.46 g/mol, XLogP of 4.83, 6 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-(trifluoromethoxy)phenoxy]quinoline-3-carboxamide is sourced from PubChem (CID 78319587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).