1-isoquinolin-1-yl-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one

C21H18F3NO3S — CID 58198371

IUPAC1-isoquinolin-1-yl-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one
SMILESCC(C)(C(=O)Cc1nccc2ccccc12)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3NO3S/c1-20(2,29(27,28)16-9-7-15(8-10-16)21(22,23)24)19(26)13-18-17-6-4-3-5-14(17)11-12-25-18/h3-12H,13H2,1-2H3
InChIKeyWLNZZRZQQJBECG-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.62
Rot. Bonds5

About 1-isoquinolin-1-yl-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one

1-isoquinolin-1-yl-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one (PubChem CID 58198371) has the molecular formula C21H18F3NO3S and a molecular weight of 421.44 g/mol. Its IUPAC name is 1-isoquinolin-1-yl-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one.

Molecular Properties

Compound Name1-isoquinolin-1-yl-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one
PubChem CID58198371
Molecular FormulaC21H18F3NO3S
Molecular Weight421.44 g/mol
Exact Mass421.10
IUPAC Name1-isoquinolin-1-yl-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one
SMILESCC(C)(C(=O)Cc1nccc2ccccc12)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3NO3S/c1-20(2,29(27,28)16-9-7-15(8-10-16)21(22,23)24)19(26)13-18-17-6-4-3-5-14(17)11-12-25-18/h3-12H,13H2,1-2H3
InChIKeyWLNZZRZQQJBECG-UHFFFAOYSA-N
XLogP4.62
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-1-yl-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one?
The IUPAC name of 1-isoquinolin-1-yl-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one (CID 58198371) is 1-isoquinolin-1-yl-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one.
What is the SMILES notation for 1-isoquinolin-1-yl-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one?
The canonical SMILES for 1-isoquinolin-1-yl-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one is CC(C)(C(=O)Cc1nccc2ccccc12)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-isoquinolin-1-yl-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one?
The InChIKey is WLNZZRZQQJBECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3S/c1-20(2,29(27,28)16-9-7-15(8-10-16)21(22,23)24)19(26)13-18-17-6-4-3-5-14(17)11-12-25-18/h3-12H,13H2,1-2H3.
What are the key properties of 1-isoquinolin-1-yl-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one?
1-isoquinolin-1-yl-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one has a molecular weight of 421.44 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-1-yl-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one is sourced from PubChem (CID 58198371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).