2,3-dimethyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid

C22H19F3N2O4S2 — CID 24877164

IUPAC2,3-dimethyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid
SMILESCc1cc(S(=O)(=O)Nc2ccc(SCc3ccc(C(F)(F)F)cc3)nc2)cc(C(=O)O)c1C
InChIInChI=1S/C22H19F3N2O4S2/c1-13-9-18(10-19(14(13)2)21(28)29)33(30,31)27-17-7-8-20(26-11-17)32-12-15-3-5-16(6-4-15)22(23,24)25/h3-11,27H,12H2,1-2H3,(H,28,29)
InChIKeyVKZLPKZIWSDXTF-UHFFFAOYSA-N
MW496.53 g/mol
LogP5.51
Rot. Bonds7

About 2,3-dimethyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid

2,3-dimethyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid (PubChem CID 24877164) has the molecular formula C22H19F3N2O4S2 and a molecular weight of 496.53 g/mol. Its IUPAC name is 2,3-dimethyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2,3-dimethyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid
PubChem CID24877164
Molecular FormulaC22H19F3N2O4S2
Molecular Weight496.53 g/mol
Exact Mass496.07
IUPAC Name2,3-dimethyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid
SMILESCc1cc(S(=O)(=O)Nc2ccc(SCc3ccc(C(F)(F)F)cc3)nc2)cc(C(=O)O)c1C
InChIInChI=1S/C22H19F3N2O4S2/c1-13-9-18(10-19(14(13)2)21(28)29)33(30,31)27-17-7-8-20(26-11-17)32-12-15-3-5-16(6-4-15)22(23,24)25/h3-11,27H,12H2,1-2H3,(H,28,29)
InChIKeyVKZLPKZIWSDXTF-UHFFFAOYSA-N
XLogP5.51
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid?
The IUPAC name of 2,3-dimethyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid (CID 24877164) is 2,3-dimethyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2,3-dimethyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid?
The canonical SMILES for 2,3-dimethyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid is Cc1cc(S(=O)(=O)Nc2ccc(SCc3ccc(C(F)(F)F)cc3)nc2)cc(C(=O)O)c1C.
What is the InChIKey of 2,3-dimethyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid?
The InChIKey is VKZLPKZIWSDXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4S2/c1-13-9-18(10-19(14(13)2)21(28)29)33(30,31)27-17-7-8-20(26-11-17)32-12-15-3-5-16(6-4-15)22(23,24)25/h3-11,27H,12H2,1-2H3,(H,28,29).
What are the key properties of 2,3-dimethyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid?
2,3-dimethyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid has a molecular weight of 496.53 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 24877164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).