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

C20H20FNO5S2 — CID 58119508

IUPAC2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
SMILESCC(C)(C)C#Cc1ccc(C(=O)CS(=O)(=O)c2ccccc2S(N)(=O)=O)c(F)c1
InChIInChI=1S/C20H20FNO5S2/c1-20(2,3)11-10-14-8-9-15(16(21)12-14)17(23)13-28(24,25)18-6-4-5-7-19(18)29(22,26)27/h4-9,12H,13H2,1-3H3,(H2,22,26,27)
InChIKeyRJTAEKZRDWEHRN-UHFFFAOYSA-N
MW437.51 g/mol
LogP2.53
Rot. Bonds5

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

2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide (PubChem CID 58119508) has the molecular formula C20H20FNO5S2 and a molecular weight of 437.51 g/mol. Its IUPAC name is 2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
PubChem CID58119508
Molecular FormulaC20H20FNO5S2
Molecular Weight437.51 g/mol
Exact Mass437.08
IUPAC Name2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
SMILESCC(C)(C)C#Cc1ccc(C(=O)CS(=O)(=O)c2ccccc2S(N)(=O)=O)c(F)c1
InChIInChI=1S/C20H20FNO5S2/c1-20(2,3)11-10-14-8-9-15(16(21)12-14)17(23)13-28(24,25)18-6-4-5-7-19(18)29(22,26)27/h4-9,12H,13H2,1-3H3,(H2,22,26,27)
InChIKeyRJTAEKZRDWEHRN-UHFFFAOYSA-N
XLogP2.53
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 15627039
CID 15627039
CID 4626060
CID 4626060
CID 11544399
CID 11544399
CID 11587524
CID 11587524
CID 11493844
CID 11493844
CID 11508598
CID 11508598
CID 851314
CID 851314
CID 331100
CID 331100
CID 11565642
CID 11565642
CID 3429515
CID 3429515
CID 51050215
CID 51050215
CID 154706891
CID 154706891

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
The IUPAC name of 2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide (CID 58119508) is 2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide.
What is the SMILES notation for 2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
The canonical SMILES for 2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide is CC(C)(C)C#Cc1ccc(C(=O)CS(=O)(=O)c2ccccc2S(N)(=O)=O)c(F)c1.
What is the InChIKey of 2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
The InChIKey is RJTAEKZRDWEHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO5S2/c1-20(2,3)11-10-14-8-9-15(16(21)12-14)17(23)13-28(24,25)18-6-4-5-7-19(18)29(22,26)27/h4-9,12H,13H2,1-3H3,(H2,22,26,27).
What are the key properties of 2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
2-[2-[4-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide has a molecular weight of 437.51 g/mol, XLogP of 2.53, 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-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 58119508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).