2-[5-(diethylsulfamoyl)-2-oxo-1-pyridinyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

C21H22F3N3O4S — CID 31871462

IUPAC2-[5-(diethylsulfamoyl)-2-oxo-1-pyridinyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H22F3N3O4S/c1-3-27(4-2)32(30,31)18-10-11-20(29)26(14-18)15-19(28)25-12-6-8-16-7-5-9-17(13-16)21(22,23)24/h5,7,9-11,13-14H,3-4,12,15H2,1-2H3,(H,25,28)
InChIKeyJCVVUPPXKACJOM-UHFFFAOYSA-N
MW469.49 g/mol
LogP2.07
Rot. Bonds7

About 2-[5-(diethylsulfamoyl)-2-oxo-1-pyridinyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

2-[5-(diethylsulfamoyl)-2-oxo-1-pyridinyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (PubChem CID 31871462) has the molecular formula C21H22F3N3O4S and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-[5-(diethylsulfamoyl)-2-oxo-1-pyridinyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.

Molecular Properties

Compound Name2-[5-(diethylsulfamoyl)-2-oxo-1-pyridinyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
PubChem CID31871462
Molecular FormulaC21H22F3N3O4S
Molecular Weight469.49 g/mol
Exact Mass469.13
IUPAC Name2-[5-(diethylsulfamoyl)-2-oxo-1-pyridinyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H22F3N3O4S/c1-3-27(4-2)32(30,31)18-10-11-20(29)26(14-18)15-19(28)25-12-6-8-16-7-5-9-17(13-16)21(22,23)24/h5,7,9-11,13-14H,3-4,12,15H2,1-2H3,(H,25,28)
InChIKeyJCVVUPPXKACJOM-UHFFFAOYSA-N
XLogP2.07
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[5-(diethylsulfamoyl)-2-oxo-1-pyridinyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The IUPAC name of 2-[5-(diethylsulfamoyl)-2-oxo-1-pyridinyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (CID 31871462) is 2-[5-(diethylsulfamoyl)-2-oxo-1-pyridinyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.
What is the SMILES notation for 2-[5-(diethylsulfamoyl)-2-oxo-1-pyridinyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The canonical SMILES for 2-[5-(diethylsulfamoyl)-2-oxo-1-pyridinyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[5-(diethylsulfamoyl)-2-oxo-1-pyridinyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The InChIKey is JCVVUPPXKACJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4S/c1-3-27(4-2)32(30,31)18-10-11-20(29)26(14-18)15-19(28)25-12-6-8-16-7-5-9-17(13-16)21(22,23)24/h5,7,9-11,13-14H,3-4,12,15H2,1-2H3,(H,25,28).
What are the key properties of 2-[5-(diethylsulfamoyl)-2-oxo-1-pyridinyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
2-[5-(diethylsulfamoyl)-2-oxo-1-pyridinyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide has a molecular weight of 469.49 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(diethylsulfamoyl)-2-oxo-1-pyridinyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is sourced from PubChem (CID 31871462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).