sodium 4-[(3-chloroimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate

C22H14ClF3N3NaO5S — CID 118010049

IUPACsodium 4-[(3-chloroimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2nc3ccccn3c2Cl)cc1.[Na+]
InChIInChI=1S/C22H15ClF3N3O5S.Na/c23-19-20(27-18-3-1-2-12-28(18)19)29(13-14-4-8-16(9-5-14)34-22(24,25)26)35(32,33)17-10-6-15(7-11-17)21(30)31;/h1-12H,13H2,(H,30,31);/q;+1/p-1
InChIKeyYGVFYPUXEYJVTG-UHFFFAOYSA-M
MW547.87 g/mol
LogP0.65
Rot. Bonds7

About sodium 4-[(3-chloroimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate

sodium 4-[(3-chloroimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate (PubChem CID 118010049) has the molecular formula C22H14ClF3N3NaO5S and a molecular weight of 547.87 g/mol. Its IUPAC name is sodium 4-[(3-chloroimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namesodium 4-[(3-chloroimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate
PubChem CID118010049
Molecular FormulaC22H14ClF3N3NaO5S
Molecular Weight547.87 g/mol
Exact Mass547.02
IUPAC Namesodium 4-[(3-chloroimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2nc3ccccn3c2Cl)cc1.[Na+]
InChIInChI=1S/C22H15ClF3N3O5S.Na/c23-19-20(27-18-3-1-2-12-28(18)19)29(13-14-4-8-16(9-5-14)34-22(24,25)26)35(32,33)17-10-6-15(7-11-17)21(30)31;/h1-12H,13H2,(H,30,31);/q;+1/p-1
InChIKeyYGVFYPUXEYJVTG-UHFFFAOYSA-M
XLogP0.65
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.87
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[(3-chloroimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate?
The IUPAC name of sodium 4-[(3-chloroimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate (CID 118010049) is sodium 4-[(3-chloroimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate.
What is the SMILES notation for sodium 4-[(3-chloroimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate?
The canonical SMILES for sodium 4-[(3-chloroimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate is O=C([O-])c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2nc3ccccn3c2Cl)cc1.[Na+].
What is the InChIKey of sodium 4-[(3-chloroimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate?
The InChIKey is YGVFYPUXEYJVTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H15ClF3N3O5S.Na/c23-19-20(27-18-3-1-2-12-28(18)19)29(13-14-4-8-16(9-5-14)34-22(24,25)26)35(32,33)17-10-6-15(7-11-17)21(30)31;/h1-12H,13H2,(H,30,31);/q;+1/p-1.
What are the key properties of sodium 4-[(3-chloroimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate?
sodium 4-[(3-chloroimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate has a molecular weight of 547.87 g/mol, XLogP of 0.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(3-chloroimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate is sourced from PubChem (CID 118010049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).