2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide

C21H20F3NO5S2 — CID 58119499

IUPAC2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
SMILESCC(C)(C)C#Cc1ccc(C(=O)CS(=O)(=O)c2ccccc2S(N)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C21H20F3NO5S2/c1-20(2,3)11-10-14-8-9-15(16(12-14)21(22,23)24)17(26)13-31(27,28)18-6-4-5-7-19(18)32(25,29)30/h4-9,12H,13H2,1-3H3,(H2,25,29,30)
InChIKeyYJXIMYBGYQHAHI-UHFFFAOYSA-N
MW487.52 g/mol
LogP3.41
Rot. Bonds5

About 2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide

2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide (PubChem CID 58119499) has the molecular formula C21H20F3NO5S2 and a molecular weight of 487.52 g/mol. Its IUPAC name is 2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
PubChem CID58119499
Molecular FormulaC21H20F3NO5S2
Molecular Weight487.52 g/mol
Exact Mass487.07
IUPAC Name2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
SMILESCC(C)(C)C#Cc1ccc(C(=O)CS(=O)(=O)c2ccccc2S(N)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C21H20F3NO5S2/c1-20(2,3)11-10-14-8-9-15(16(12-14)21(22,23)24)17(26)13-31(27,28)18-6-4-5-7-19(18)32(25,29)30/h4-9,12H,13H2,1-3H3,(H2,25,29,30)
InChIKeyYJXIMYBGYQHAHI-UHFFFAOYSA-N
XLogP3.41
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 53.41
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-[2-[4-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
The IUPAC name of 2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide (CID 58119499) is 2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide.
What is the SMILES notation for 2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
The canonical SMILES for 2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide is CC(C)(C)C#Cc1ccc(C(=O)CS(=O)(=O)c2ccccc2S(N)(=O)=O)c(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
The InChIKey is YJXIMYBGYQHAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO5S2/c1-20(2,3)11-10-14-8-9-15(16(12-14)21(22,23)24)17(26)13-31(27,28)18-6-4-5-7-19(18)32(25,29)30/h4-9,12H,13H2,1-3H3,(H2,25,29,30).
What are the key properties of 2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide has a molecular weight of 487.52 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-(trifluoromethyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 58119499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).