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

C21H17F3N2O4S2 — CID 24877166

IUPAC2-methyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SCc3ccc(C(F)(F)F)cc3)nc2)cc1C(=O)O
InChIInChI=1S/C21H17F3N2O4S2/c1-13-2-8-17(10-18(13)20(27)28)32(29,30)26-16-7-9-19(25-11-16)31-12-14-3-5-15(6-4-14)21(22,23)24/h2-11,26H,12H2,1H3,(H,27,28)
InChIKeyCCMDZPGBBVGTDS-UHFFFAOYSA-N
MW482.51 g/mol
LogP5.20
Rot. Bonds7

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

2-methyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid (PubChem CID 24877166) has the molecular formula C21H17F3N2O4S2 and a molecular weight of 482.51 g/mol. Its IUPAC name is 2-methyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid
PubChem CID24877166
Molecular FormulaC21H17F3N2O4S2
Molecular Weight482.51 g/mol
Exact Mass482.06
IUPAC Name2-methyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SCc3ccc(C(F)(F)F)cc3)nc2)cc1C(=O)O
InChIInChI=1S/C21H17F3N2O4S2/c1-13-2-8-17(10-18(13)20(27)28)32(29,30)26-16-7-9-19(25-11-16)31-12-14-3-5-15(6-4-14)21(22,23)24/h2-11,26H,12H2,1H3,(H,27,28)
InChIKeyCCMDZPGBBVGTDS-UHFFFAOYSA-N
XLogP5.20
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 24877164
CID 24877164
CID 24877168
CID 24877168
CID 24877283
CID 24877283
CID 45445590
CID 45445590
CID 60058746
CID 60058746
CID 60058754
CID 60058754
CID 60058787
CID 60058787
CID 60058802
CID 60058802
CID 60058883
CID 60058883
CID 60058886
CID 60058886
CID 60058962
CID 60058962
CID 60059007
CID 60059007

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid?
The IUPAC name of 2-methyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid (CID 24877166) is 2-methyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-methyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(SCc3ccc(C(F)(F)F)cc3)nc2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid?
The InChIKey is CCMDZPGBBVGTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O4S2/c1-13-2-8-17(10-18(13)20(27)28)32(29,30)26-16-7-9-19(25-11-16)31-12-14-3-5-15(6-4-14)21(22,23)24/h2-11,26H,12H2,1H3,(H,27,28).
What are the key properties of 2-methyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid?
2-methyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid has a molecular weight of 482.51 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 24877166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).