sodium 4-[(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate

C23H15ClF4N3NaO4S — CID 118010050

IUPACsodium 4-[(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
SMILESCc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)nc2ccc(Cl)cn12.[Na+]
InChIInChI=1S/C23H16ClF4N3O4S.Na/c1-13-21(29-20-9-5-16(24)12-30(13)20)31(11-14-2-8-19(25)18(10-14)23(26,27)28)36(34,35)17-6-3-15(4-7-17)22(32)33;/h2-10,12H,11H2,1H3,(H,32,33);/q;+1/p-1
InChIKeyRTKVMBGZILQCFK-UHFFFAOYSA-M
MW563.89 g/mol
LogP1.22
Rot. Bonds6

About sodium 4-[(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate

sodium 4-[(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate (PubChem CID 118010050) has the molecular formula C23H15ClF4N3NaO4S and a molecular weight of 563.89 g/mol. Its IUPAC name is sodium 4-[(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namesodium 4-[(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
PubChem CID118010050
Molecular FormulaC23H15ClF4N3NaO4S
Molecular Weight563.89 g/mol
Exact Mass563.03
IUPAC Namesodium 4-[(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
SMILESCc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)nc2ccc(Cl)cn12.[Na+]
InChIInChI=1S/C23H16ClF4N3O4S.Na/c1-13-21(29-20-9-5-16(24)12-30(13)20)31(11-14-2-8-19(25)18(10-14)23(26,27)28)36(34,35)17-6-3-15(4-7-17)22(32)33;/h2-10,12H,11H2,1H3,(H,32,33);/q;+1/p-1
InChIKeyRTKVMBGZILQCFK-UHFFFAOYSA-M
XLogP1.22
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.89
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate?
The IUPAC name of sodium 4-[(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate (CID 118010050) is sodium 4-[(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate.
What is the SMILES notation for sodium 4-[(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate?
The canonical SMILES for sodium 4-[(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate is Cc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)nc2ccc(Cl)cn12.[Na+].
What is the InChIKey of sodium 4-[(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate?
The InChIKey is RTKVMBGZILQCFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H16ClF4N3O4S.Na/c1-13-21(29-20-9-5-16(24)12-30(13)20)31(11-14-2-8-19(25)18(10-14)23(26,27)28)36(34,35)17-6-3-15(4-7-17)22(32)33;/h2-10,12H,11H2,1H3,(H,32,33);/q;+1/p-1.
What are the key properties of sodium 4-[(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate?
sodium 4-[(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate has a molecular weight of 563.89 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate is sourced from PubChem (CID 118010050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).