2-methyl-5-[[4-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid

C22H18F3NO5S2 — CID 58937063

IUPAC2-methyl-5-[[4-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SCc3ccccc3OC(F)(F)F)cc2)cc1C(=O)O
InChIInChI=1S/C22H18F3NO5S2/c1-14-6-11-18(12-19(14)21(27)28)33(29,30)26-16-7-9-17(10-8-16)32-13-15-4-2-3-5-20(15)31-22(23,24)25/h2-12,26H,13H2,1H3,(H,27,28)
InChIKeyQRDUSLLFIYGEGI-UHFFFAOYSA-N
MW497.52 g/mol
LogP5.68
Rot. Bonds8

About 2-methyl-5-[[4-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid

2-methyl-5-[[4-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid (PubChem CID 58937063) has the molecular formula C22H18F3NO5S2 and a molecular weight of 497.52 g/mol. Its IUPAC name is 2-methyl-5-[[4-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[[4-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid
PubChem CID58937063
Molecular FormulaC22H18F3NO5S2
Molecular Weight497.52 g/mol
Exact Mass497.06
IUPAC Name2-methyl-5-[[4-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SCc3ccccc3OC(F)(F)F)cc2)cc1C(=O)O
InChIInChI=1S/C22H18F3NO5S2/c1-14-6-11-18(12-19(14)21(27)28)33(29,30)26-16-7-9-17(10-8-16)32-13-15-4-2-3-5-20(15)31-22(23,24)25/h2-12,26H,13H2,1H3,(H,27,28)
InChIKeyQRDUSLLFIYGEGI-UHFFFAOYSA-N
XLogP5.68
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-[[4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid
CID 58937146
2-methyl-5-[(4-naphthalen-2-ylphenyl)sulfamoyl]benzoic acid
CID 58937102
2-ethyl-5-[[4-[(3-hydroxyphenyl)methylsulfanyl]phenyl]sulfamoyl]benzoic acid
CID 71171327
5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid
CID 45407611
4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoic acid
CID 18274848
2-methyl-5-[(4-propan-2-yloxyphenyl)sulfamoyl]benzoic acid
CID 51113766
5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid
CID 71170716
5-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfamoyl]-2-methylbenzoic acid
CID 58937182
5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid
CID 113371729
N-[2-(2-fluorophenyl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide
CID 31282050
2-methyl-5-(phenylsulfamoyl)benzamide
CID 870864
4-[(4-methoxyphenyl)sulfamoyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 24560631

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 2-methyl-5-[[4-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid (CID 58937063) is 2-methyl-5-[[4-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[[4-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-methyl-5-[[4-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(SCc3ccccc3OC(F)(F)F)cc2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[4-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid?
The InChIKey is QRDUSLLFIYGEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO5S2/c1-14-6-11-18(12-19(14)21(27)28)33(29,30)26-16-7-9-17(10-8-16)32-13-15-4-2-3-5-20(15)31-22(23,24)25/h2-12,26H,13H2,1H3,(H,27,28).
What are the key properties of 2-methyl-5-[[4-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid?
2-methyl-5-[[4-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid has a molecular weight of 497.52 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 58937063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).