1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]azetidine-3-carboxylic acid

C22H19F3N4O4S — CID 134306388

IUPAC1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]azetidine-3-carboxylic acid
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CC(C(=O)O)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C22H19F3N4O4S/c1-13-5-2-3-6-15(13)20-16(22(23,24)25)9-10-17(26-20)28-34(32,33)19-8-4-7-18(27-19)29-11-14(12-29)21(30)31/h2-10,14H,11-12H2,1H3,(H,26,28)(H,30,31)
InChIKeyRUFBZNLSSZLCFN-UHFFFAOYSA-N
MW492.48 g/mol
LogP3.79
Rot. Bonds6

About 1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]azetidine-3-carboxylic acid

1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]azetidine-3-carboxylic acid (PubChem CID 134306388) has the molecular formula C22H19F3N4O4S and a molecular weight of 492.48 g/mol. Its IUPAC name is 1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]azetidine-3-carboxylic acid
PubChem CID134306388
Molecular FormulaC22H19F3N4O4S
Molecular Weight492.48 g/mol
Exact Mass492.11
IUPAC Name1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]azetidine-3-carboxylic acid
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CC(C(=O)O)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C22H19F3N4O4S/c1-13-5-2-3-6-15(13)20-16(22(23,24)25)9-10-17(26-20)28-34(32,33)19-8-4-7-18(27-19)29-11-14(12-29)21(30)31/h2-10,14H,11-12H2,1H3,(H,26,28)(H,30,31)
InChIKeyRUFBZNLSSZLCFN-UHFFFAOYSA-N
XLogP3.79
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]azetidine-3-carboxylic acid (CID 134306388) is 1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]azetidine-3-carboxylic acid is Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CC(C(=O)O)C3)n2)ccc1C(F)(F)F.
What is the InChIKey of 1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]azetidine-3-carboxylic acid?
The InChIKey is RUFBZNLSSZLCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4S/c1-13-5-2-3-6-15(13)20-16(22(23,24)25)9-10-17(26-20)28-34(32,33)19-8-4-7-18(27-19)29-11-14(12-29)21(30)31/h2-10,14H,11-12H2,1H3,(H,26,28)(H,30,31).
What are the key properties of 1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]azetidine-3-carboxylic acid?
1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]azetidine-3-carboxylic acid has a molecular weight of 492.48 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 134306388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).