5-methoxy-2-(2-sulfamoylphenyl)sulfonyl-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide

C22H16F3N3O6S2 — CID 142784603

IUPAC5-methoxy-2-(2-sulfamoylphenyl)sulfonyl-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
SMILESCOc1cc(C(N)=O)c(S(=O)(=O)c2ccccc2S(N)(=O)=O)nc1C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F3N3O6S2/c1-34-17-12-15(20(26)29)21(35(30,31)18-4-2-3-5-19(18)36(27,32)33)28-16(17)11-8-13-6-9-14(10-7-13)22(23,24)25/h2-7,9-10,12H,1H3,(H2,26,29)(H2,27,32,33)
InChIKeyJEHNSOUITYCXQD-UHFFFAOYSA-N
MW539.51 g/mol
LogP2.09
Rot. Bonds5

About 5-methoxy-2-(2-sulfamoylphenyl)sulfonyl-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide

5-methoxy-2-(2-sulfamoylphenyl)sulfonyl-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide (PubChem CID 142784603) has the molecular formula C22H16F3N3O6S2 and a molecular weight of 539.51 g/mol. Its IUPAC name is 5-methoxy-2-(2-sulfamoylphenyl)sulfonyl-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-methoxy-2-(2-sulfamoylphenyl)sulfonyl-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
PubChem CID142784603
Molecular FormulaC22H16F3N3O6S2
Molecular Weight539.51 g/mol
Exact Mass539.04
IUPAC Name5-methoxy-2-(2-sulfamoylphenyl)sulfonyl-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
SMILESCOc1cc(C(N)=O)c(S(=O)(=O)c2ccccc2S(N)(=O)=O)nc1C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F3N3O6S2/c1-34-17-12-15(20(26)29)21(35(30,31)18-4-2-3-5-19(18)36(27,32)33)28-16(17)11-8-13-6-9-14(10-7-13)22(23,24)25/h2-7,9-10,12H,1H3,(H2,26,29)(H2,27,32,33)
InChIKeyJEHNSOUITYCXQD-UHFFFAOYSA-N
XLogP2.09
TPSA159.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.51
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(2-sulfamoylphenyl)sulfonyl-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
The IUPAC name of 5-methoxy-2-(2-sulfamoylphenyl)sulfonyl-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide (CID 142784603) is 5-methoxy-2-(2-sulfamoylphenyl)sulfonyl-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-methoxy-2-(2-sulfamoylphenyl)sulfonyl-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
The canonical SMILES for 5-methoxy-2-(2-sulfamoylphenyl)sulfonyl-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide is COc1cc(C(N)=O)c(S(=O)(=O)c2ccccc2S(N)(=O)=O)nc1C#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-methoxy-2-(2-sulfamoylphenyl)sulfonyl-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
The InChIKey is JEHNSOUITYCXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O6S2/c1-34-17-12-15(20(26)29)21(35(30,31)18-4-2-3-5-19(18)36(27,32)33)28-16(17)11-8-13-6-9-14(10-7-13)22(23,24)25/h2-7,9-10,12H,1H3,(H2,26,29)(H2,27,32,33).
What are the key properties of 5-methoxy-2-(2-sulfamoylphenyl)sulfonyl-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
5-methoxy-2-(2-sulfamoylphenyl)sulfonyl-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide has a molecular weight of 539.51 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(2-sulfamoylphenyl)sulfonyl-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 142784603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).