N-(2-sulfamoylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide

C22H15F3N2O4S — CID 22645726

IUPACN-(2-sulfamoylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide
SMILESNS(=O)(=O)c1ccccc1NC(=O)c1ccccc1C#Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H15F3N2O4S/c23-22(24,25)31-17-13-10-15(11-14-17)9-12-16-5-1-2-6-18(16)21(28)27-19-7-3-4-8-20(19)32(26,29)30/h1-8,10-11,13-14H,(H,27,28)(H2,26,29,30)
InChIKeyLWNXUXSDCKVYQY-UHFFFAOYSA-N
MW460.43 g/mol
LogP3.88
Rot. Bonds4

About N-(2-sulfamoylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide

N-(2-sulfamoylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide (PubChem CID 22645726) has the molecular formula C22H15F3N2O4S and a molecular weight of 460.43 g/mol. Its IUPAC name is N-(2-sulfamoylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-(2-sulfamoylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide
PubChem CID22645726
Molecular FormulaC22H15F3N2O4S
Molecular Weight460.43 g/mol
Exact Mass460.07
IUPAC NameN-(2-sulfamoylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide
SMILESNS(=O)(=O)c1ccccc1NC(=O)c1ccccc1C#Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H15F3N2O4S/c23-22(24,25)31-17-13-10-15(11-14-17)9-12-16-5-1-2-6-18(16)21(28)27-19-7-3-4-8-20(19)32(26,29)30/h1-8,10-11,13-14H,(H,27,28)(H2,26,29,30)
InChIKeyLWNXUXSDCKVYQY-UHFFFAOYSA-N
XLogP3.88
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-sulfamoylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide
CID 12018920
2-ethynyl-N-(2-sulfamoylphenyl)benzamide
CID 18544113
4-[2-(4-fluorophenyl)ethynyl]-N-(2-sulfamoylphenyl)benzamide
CID 12018921
N-[2-(hexanoylsulfamoyl)phenyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide
CID 10303046
2-methyl-N-(2-sulfamoylphenyl)benzamide
CID 61130901
3-phenyl-N-(2-sulfamoylphenyl)prop-2-ynamide
CID 61129572
N-(2-sulfamoylphenyl)-4-[6-(trifluoromethoxy)quinolin-2-yl]benzamide
CID 58874653
5-fluoro-2-hydroxy-N-(2-sulfamoylphenyl)benzamide
CID 115299526
N-[(4-methoxyphenyl)methyl]-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide
CID 101449414
2-[2-(4-methylphenyl)ethynyl]-N-phenylbenzamide
CID 102453859
N-(2-tert-butylphenyl)-4-(trifluoromethoxy)benzamide
CID 2441416
N-tert-butyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]benzamide
CID 17154391

Frequently Asked Questions

What is the IUPAC name of N-(2-sulfamoylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide?
The IUPAC name of N-(2-sulfamoylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide (CID 22645726) is N-(2-sulfamoylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-(2-sulfamoylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide?
The canonical SMILES for N-(2-sulfamoylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide is NS(=O)(=O)c1ccccc1NC(=O)c1ccccc1C#Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-(2-sulfamoylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide?
The InChIKey is LWNXUXSDCKVYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O4S/c23-22(24,25)31-17-13-10-15(11-14-17)9-12-16-5-1-2-6-18(16)21(28)27-19-7-3-4-8-20(19)32(26,29)30/h1-8,10-11,13-14H,(H,27,28)(H2,26,29,30).
What are the key properties of N-(2-sulfamoylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide?
N-(2-sulfamoylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide has a molecular weight of 460.43 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-sulfamoylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide is sourced from PubChem (CID 22645726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).