4-[2-(4-fluorophenyl)ethynyl]-N-(2-sulfamoylphenyl)benzamide

C21H15FN2O3S — CID 12018921

IUPAC4-[2-(4-fluorophenyl)ethynyl]-N-(2-sulfamoylphenyl)benzamide
SMILESNS(=O)(=O)c1ccccc1NC(=O)c1ccc(C#Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H15FN2O3S/c22-18-13-9-16(10-14-18)6-5-15-7-11-17(12-8-15)21(25)24-19-3-1-2-4-20(19)28(23,26)27/h1-4,7-14H,(H,24,25)(H2,23,26,27)
InChIKeyGXXGUTBPFIOCPF-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.13
Rot. Bonds3

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

4-[2-(4-fluorophenyl)ethynyl]-N-(2-sulfamoylphenyl)benzamide (PubChem CID 12018921) has the molecular formula C21H15FN2O3S and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethynyl]-N-(2-sulfamoylphenyl)benzamide.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethynyl]-N-(2-sulfamoylphenyl)benzamide
PubChem CID12018921
Molecular FormulaC21H15FN2O3S
Molecular Weight394.43 g/mol
Exact Mass394.08
IUPAC Name4-[2-(4-fluorophenyl)ethynyl]-N-(2-sulfamoylphenyl)benzamide
SMILESNS(=O)(=O)c1ccccc1NC(=O)c1ccc(C#Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H15FN2O3S/c22-18-13-9-16(10-14-18)6-5-15-7-11-17(12-8-15)21(25)24-19-3-1-2-4-20(19)28(23,26)27/h1-4,7-14H,(H,24,25)(H2,23,26,27)
InChIKeyGXXGUTBPFIOCPF-UHFFFAOYSA-N
XLogP3.13
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
4-fluoro-N-(2-methyl-3-sulfamoylphenyl)benzamide
CID 61036384
4-[2-(4-fluorophenyl)ethynyl]-N-[2-(5-oxohexanoylsulfamoyl)phenyl]benzamide
CID 10142067
5-fluoro-N-(2-sulfamoylphenyl)pyridine-3-carboxamide
CID 104786397
N-[2-(decanoylsulfamoyl)phenyl]-4-(2-phenylethynyl)benzamide;4-(2-phenylethynyl)-N-(2-sulfamoylphenyl)benzamide
CID 158399066
5-fluoro-2-hydroxy-N-(2-sulfamoylphenyl)benzamide
CID 115299526
3-phenyl-N-(2-sulfamoylphenyl)prop-2-ynamide
CID 61129572
N-(5-fluoro-2-sulfamoylphenyl)-4-iodobenzamide
CID 61130930
N-(2-sulfamoylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide
CID 22645726
4-tert-butyl-N-[2-[(4-fluorobenzoyl)amino]phenyl]benzamide
CID 10500600
N-(2-chloro-4-fluorophenyl)-4-(2-phenylethynyl)benzamide
CID 24534991
3-bromo-4-methyl-N-(2-sulfamoylphenyl)benzamide
CID 81459721

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)ethynyl]-N-(2-sulfamoylphenyl)benzamide?
The IUPAC name of 4-[2-(4-fluorophenyl)ethynyl]-N-(2-sulfamoylphenyl)benzamide (CID 12018921) is 4-[2-(4-fluorophenyl)ethynyl]-N-(2-sulfamoylphenyl)benzamide.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethynyl]-N-(2-sulfamoylphenyl)benzamide?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethynyl]-N-(2-sulfamoylphenyl)benzamide is NS(=O)(=O)c1ccccc1NC(=O)c1ccc(C#Cc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethynyl]-N-(2-sulfamoylphenyl)benzamide?
The InChIKey is GXXGUTBPFIOCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O3S/c22-18-13-9-16(10-14-18)6-5-15-7-11-17(12-8-15)21(25)24-19-3-1-2-4-20(19)28(23,26)27/h1-4,7-14H,(H,24,25)(H2,23,26,27).
What are the key properties of 4-[2-(4-fluorophenyl)ethynyl]-N-(2-sulfamoylphenyl)benzamide?
4-[2-(4-fluorophenyl)ethynyl]-N-(2-sulfamoylphenyl)benzamide has a molecular weight of 394.43 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)ethynyl]-N-(2-sulfamoylphenyl)benzamide is sourced from PubChem (CID 12018921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).