methyl 3-[2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]ethynyl]benzoate

C22H16FNO4S — CID 31787522

IUPACmethyl 3-[2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)c1
InChIInChI=1S/C22H16FNO4S/c1-28-22(25)18-6-2-4-16(14-18)8-9-17-5-3-7-20(15-17)24-29(26,27)21-12-10-19(23)11-13-21/h2-7,10-15,24H,1H3
InChIKeyRWUNBWJXQAVFRU-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.81
Rot. Bonds4

About methyl 3-[2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]ethynyl]benzoate (PubChem CID 31787522) has the molecular formula C22H16FNO4S and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl 3-[2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]ethynyl]benzoate
PubChem CID31787522
Molecular FormulaC22H16FNO4S
Molecular Weight409.44 g/mol
Exact Mass409.08
IUPAC Namemethyl 3-[2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)c1
InChIInChI=1S/C22H16FNO4S/c1-28-22(25)18-6-2-4-16(14-18)8-9-17-5-3-7-20(15-17)24-29(26,27)21-12-10-19(23)11-13-21/h2-7,10-15,24H,1H3
InChIKeyRWUNBWJXQAVFRU-UHFFFAOYSA-N
XLogP3.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[3-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]sulfamoyl]phenyl]propanoic acid
CID 31787806
dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 1050459
methyl 3-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423389
methyl 3-[2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18288418
3-[2-[3-[(4-ethoxyphenyl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 25358850
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
methyl 4-[(4-fluorophenyl)sulfonylamino]-3-methoxybenzoate
CID 18629030
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
methyl 3-[(4-butan-2-ylphenyl)sulfonylamino]benzoate
CID 22774690
methyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate
CID 18283964
methyl 4-[(3-bromophenyl)sulfamoyl]benzoate
CID 40687836
methyl 4-[[3-(dimethylcarbamoyl)phenyl]sulfamoyl]benzoate
CID 24629326

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]ethynyl]benzoate (CID 31787522) is methyl 3-[2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]ethynyl]benzoate?
The InChIKey is RWUNBWJXQAVFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO4S/c1-28-22(25)18-6-2-4-16(14-18)8-9-17-5-3-7-20(15-17)24-29(26,27)21-12-10-19(23)11-13-21/h2-7,10-15,24H,1H3.
What are the key properties of methyl 3-[2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]ethynyl]benzoate has a molecular weight of 409.44 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 31787522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).