3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid

C21H15F4NO5S — CID 166018852

IUPAC3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-c1ccccc1F
InChIInChI=1S/C21H15F4NO5S/c1-31-18-9-6-12(20(27)28)10-19(18)32(29,30)26-17-11-13(21(23,24)25)7-8-15(17)14-4-2-3-5-16(14)22/h2-11,26H,1H3,(H,27,28)
InChIKeySRVAOWWUTAXJML-UHFFFAOYSA-N
MW469.41 g/mol
LogP5.02
Rot. Bonds6

About 3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid

3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid (PubChem CID 166018852) has the molecular formula C21H15F4NO5S and a molecular weight of 469.41 g/mol. Its IUPAC name is 3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
PubChem CID166018852
Molecular FormulaC21H15F4NO5S
Molecular Weight469.41 g/mol
Exact Mass469.06
IUPAC Name3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-c1ccccc1F
InChIInChI=1S/C21H15F4NO5S/c1-31-18-9-6-12(20(27)28)10-19(18)32(29,30)26-17-11-13(21(23,24)25)7-8-15(17)14-4-2-3-5-16(14)22/h2-11,26H,1H3,(H,27,28)
InChIKeySRVAOWWUTAXJML-UHFFFAOYSA-N
XLogP5.02
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.41
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methoxy-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271434
4-methoxy-3-[(2-methoxyphenyl)sulfamoyl]benzoic acid
CID 777278
4-methoxy-3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 150496360
3-[(5-carboxy-2-methoxyphenyl)sulfonylamino]-4-phenoxybenzoic acid
CID 56507584
azanium 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 86765332
4-methoxy-3-[[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 167367561
methyl 4-bromo-3-[[2-phenyl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 166018828
5-chloro-2-methoxy-N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3670999
N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-nitrobenzenesulfonamide
CID 3847210
3-[(3-acetamido-4-fluorophenyl)sulfamoyl]-4-methoxybenzoic acid
CID 24656737
methyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 152569243
N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-4-(trifluoromethyl)benzamide
CID 4312419

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid (CID 166018852) is 3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-c1ccccc1F.
What is the InChIKey of 3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid?
The InChIKey is SRVAOWWUTAXJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4NO5S/c1-31-18-9-6-12(20(27)28)10-19(18)32(29,30)26-17-11-13(21(23,24)25)7-8-15(17)14-4-2-3-5-16(14)22/h2-11,26H,1H3,(H,27,28).
What are the key properties of 3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid?
3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid has a molecular weight of 469.41 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid is sourced from PubChem (CID 166018852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).