(1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-yl) 4-(dimethylsulfamoyl)benzoate

C23H18F3NO5S — CID 4540181

IUPAC(1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-yl) 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OC(=CC(=O)c2ccc3ccccc3c2)C(F)(F)F)cc1
InChIInChI=1S/C23H18F3NO5S/c1-27(2)33(30,31)19-11-9-16(10-12-19)22(29)32-21(23(24,25)26)14-20(28)18-8-7-15-5-3-4-6-17(15)13-18/h3-14H,1-2H3
InChIKeyOFULCDIGKDARBE-UHFFFAOYSA-N
MW477.46 g/mol
LogP4.58
Rot. Bonds6

About (1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-yl) 4-(dimethylsulfamoyl)benzoate

(1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-yl) 4-(dimethylsulfamoyl)benzoate (PubChem CID 4540181) has the molecular formula C23H18F3NO5S and a molecular weight of 477.46 g/mol. Its IUPAC name is (1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-yl) 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-yl) 4-(dimethylsulfamoyl)benzoate
PubChem CID4540181
Molecular FormulaC23H18F3NO5S
Molecular Weight477.46 g/mol
Exact Mass477.09
IUPAC Name(1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-yl) 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OC(=CC(=O)c2ccc3ccccc3c2)C(F)(F)F)cc1
InChIInChI=1S/C23H18F3NO5S/c1-27(2)33(30,31)19-11-9-16(10-12-19)22(29)32-21(23(24,25)26)14-20(28)18-8-7-15-5-3-4-6-17(15)13-18/h3-14H,1-2H3
InChIKeyOFULCDIGKDARBE-UHFFFAOYSA-N
XLogP4.58
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-yl) 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of (1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-yl) 4-(dimethylsulfamoyl)benzoate (CID 4540181) is (1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-yl) 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-yl) 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-yl) 4-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(C(=O)OC(=CC(=O)c2ccc3ccccc3c2)C(F)(F)F)cc1.
What is the InChIKey of (1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-yl) 4-(dimethylsulfamoyl)benzoate?
The InChIKey is OFULCDIGKDARBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO5S/c1-27(2)33(30,31)19-11-9-16(10-12-19)22(29)32-21(23(24,25)26)14-20(28)18-8-7-15-5-3-4-6-17(15)13-18/h3-14H,1-2H3.
What are the key properties of (1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-yl) 4-(dimethylsulfamoyl)benzoate?
(1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-yl) 4-(dimethylsulfamoyl)benzoate has a molecular weight of 477.46 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-yl) 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 4540181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).