2-[2-[5-methoxy-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-2-oxoethyl]sulfonylbenzenesulfonamide

C23H17F3N2O6S2 — CID 58119543

IUPAC2-[2-[5-methoxy-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-2-oxoethyl]sulfonylbenzenesulfonamide
SMILESCOc1cc(C(=O)CS(=O)(=O)c2ccccc2S(N)(=O)=O)cnc1C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17F3N2O6S2/c1-34-20-12-16(13-28-18(20)11-8-15-6-9-17(10-7-15)23(24,25)26)19(29)14-35(30,31)21-4-2-3-5-22(21)36(27,32)33/h2-7,9-10,12-13H,14H2,1H3,(H2,27,32,33)
InChIKeyXININLRLXZHTJA-UHFFFAOYSA-N
MW538.53 g/mol
LogP2.81
Rot. Bonds6

About 2-[2-[5-methoxy-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-2-oxoethyl]sulfonylbenzenesulfonamide

2-[2-[5-methoxy-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-2-oxoethyl]sulfonylbenzenesulfonamide (PubChem CID 58119543) has the molecular formula C23H17F3N2O6S2 and a molecular weight of 538.53 g/mol. Its IUPAC name is 2-[2-[5-methoxy-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-2-oxoethyl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-[2-[5-methoxy-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-2-oxoethyl]sulfonylbenzenesulfonamide
PubChem CID58119543
Molecular FormulaC23H17F3N2O6S2
Molecular Weight538.53 g/mol
Exact Mass538.05
IUPAC Name2-[2-[5-methoxy-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-2-oxoethyl]sulfonylbenzenesulfonamide
SMILESCOc1cc(C(=O)CS(=O)(=O)c2ccccc2S(N)(=O)=O)cnc1C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17F3N2O6S2/c1-34-20-12-16(13-28-18(20)11-8-15-6-9-17(10-7-15)23(24,25)26)19(29)14-35(30,31)21-4-2-3-5-22(21)36(27,32)33/h2-7,9-10,12-13H,14H2,1H3,(H2,27,32,33)
InChIKeyXININLRLXZHTJA-UHFFFAOYSA-N
XLogP2.81
TPSA133.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-[5-methoxy-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-2-oxoethyl]sulfonylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-methylbut-1-ynyl)-N-(2-sulfamoylphenyl)sulfonyl-5-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 49805471
N-(2-sulfamoylphenyl)sulfonyl-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-5-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 49805472
5-Methoxy-N-(2-sulfamoylphenylsulfonyl)-6-((4-(trifluoromethyl)phenyl)ethynyl)nicotinamide
CID 57700282
N-[(3-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
CID 87164976
N-[(4-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
CID 87165040
N-(2-sulfamoylphenyl)sulfonyl-6-[4-(trifluoromethyl)phenyl]-5-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 89008844
5-Methoxy-2-(2-sulfamoylphenyl)sulfonyl-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
CID 142784603
6-(Cyclohexylethynyl)-5-methoxy-N-(2-sulfamoylphenylsulfonyl)nicotinamide
CID 57700098
6-(3,3-Dimethylbut-1-ynyl)-5-(2-(2-methoxyethoxy)ethoxy)-N-(2-sulfamoylphenylsulfonyl)nicotinamide
CID 57700129
6-(2-cyclohexylethynyl)-5-propan-2-yloxy-N-(2-sulfamoylphenyl)sulfonylpyridine-3-carboxamide
CID 57700175
6-(Cyclopentylethynyl)-5-isopropoxy-N-(2-sulfamoylphenylsulfonyl)nicotinamide
CID 57700201
6-(cyclopropylethynyl)-5-isopropoxy-N-(2-sulfamoylphenylsulfonyl)nicotinamide
CID 57700286

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-methoxy-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
The IUPAC name of 2-[2-[5-methoxy-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-2-oxoethyl]sulfonylbenzenesulfonamide (CID 58119543) is 2-[2-[5-methoxy-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-2-oxoethyl]sulfonylbenzenesulfonamide.
What is the SMILES notation for 2-[2-[5-methoxy-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
The canonical SMILES for 2-[2-[5-methoxy-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-2-oxoethyl]sulfonylbenzenesulfonamide is COc1cc(C(=O)CS(=O)(=O)c2ccccc2S(N)(=O)=O)cnc1C#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-[5-methoxy-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
The InChIKey is XININLRLXZHTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O6S2/c1-34-20-12-16(13-28-18(20)11-8-15-6-9-17(10-7-15)23(24,25)26)19(29)14-35(30,31)21-4-2-3-5-22(21)36(27,32)33/h2-7,9-10,12-13H,14H2,1H3,(H2,27,32,33).
What are the key properties of 2-[2-[5-methoxy-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
2-[2-[5-methoxy-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-2-oxoethyl]sulfonylbenzenesulfonamide has a molecular weight of 538.53 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-methoxy-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-2-oxoethyl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 58119543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).