[3-[2-oxo-2-(trifluoromethylsulfonylamino)ethyl]naphthalen-1-yl] 2,2-dimethylpropanoate

C18H18F3NO5S — CID 155170791

IUPAC[3-[2-oxo-2-(trifluoromethylsulfonylamino)ethyl]naphthalen-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc(CC(=O)NS(=O)(=O)C(F)(F)F)cc2ccccc12
InChIInChI=1S/C18H18F3NO5S/c1-17(2,3)16(24)27-14-9-11(8-12-6-4-5-7-13(12)14)10-15(23)22-28(25,26)18(19,20)21/h4-9H,10H2,1-3H3,(H,22,23)
InChIKeyGCARCYZUEHNCFO-UHFFFAOYSA-N
MW417.41 g/mol
LogP3.30
Rot. Bonds4

About [3-[2-oxo-2-(trifluoromethylsulfonylamino)ethyl]naphthalen-1-yl] 2,2-dimethylpropanoate

[3-[2-oxo-2-(trifluoromethylsulfonylamino)ethyl]naphthalen-1-yl] 2,2-dimethylpropanoate (PubChem CID 155170791) has the molecular formula C18H18F3NO5S and a molecular weight of 417.41 g/mol. Its IUPAC name is [3-[2-oxo-2-(trifluoromethylsulfonylamino)ethyl]naphthalen-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[2-oxo-2-(trifluoromethylsulfonylamino)ethyl]naphthalen-1-yl] 2,2-dimethylpropanoate
PubChem CID155170791
Molecular FormulaC18H18F3NO5S
Molecular Weight417.41 g/mol
Exact Mass417.09
IUPAC Name[3-[2-oxo-2-(trifluoromethylsulfonylamino)ethyl]naphthalen-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc(CC(=O)NS(=O)(=O)C(F)(F)F)cc2ccccc12
InChIInChI=1S/C18H18F3NO5S/c1-17(2,3)16(24)27-14-9-11(8-12-6-4-5-7-13(12)14)10-15(23)22-28(25,26)18(19,20)21/h4-9H,10H2,1-3H3,(H,22,23)
InChIKeyGCARCYZUEHNCFO-UHFFFAOYSA-N
XLogP3.30
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate
CID 175934620
naphthalen-1-yl 2-amino-2-methylpropanoate
CID 70178534
[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)naphthalen-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91745994
2-[4-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 170225365
[4-(trifluoromethoxy)naphthalen-2-yl]methanol
CID 118830299
3-anilino-N-(trifluoromethylsulfonyl)propanamide
CID 155621410
[2-(methylsulfonyloxymethyl)phenyl] 2,2-dimethylpropanoate
CID 89389905
[2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate
CID 13066161
(4-methoxynaphthalen-2-yl) (2S)-2,5-diamino-2-methylpentanoate;2,2,2-trifluoroacetic acid
CID 158277628
anthracen-9-ylmethyl 2,2-difluoropropanoate
CID 58226293
methyl (E)-5-anthracen-9-yl-2,2-bis(trifluoromethyl)pent-4-enoate
CID 102104833
1,1-difluoro-2-[2-(naphthalen-1-ylcarbamoyl)phenoxy]-2-oxoethanesulfonic acid
CID 177295076

Frequently Asked Questions

What is the IUPAC name of [3-[2-oxo-2-(trifluoromethylsulfonylamino)ethyl]naphthalen-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-[2-oxo-2-(trifluoromethylsulfonylamino)ethyl]naphthalen-1-yl] 2,2-dimethylpropanoate (CID 155170791) is [3-[2-oxo-2-(trifluoromethylsulfonylamino)ethyl]naphthalen-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[2-oxo-2-(trifluoromethylsulfonylamino)ethyl]naphthalen-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[2-oxo-2-(trifluoromethylsulfonylamino)ethyl]naphthalen-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1cc(CC(=O)NS(=O)(=O)C(F)(F)F)cc2ccccc12.
What is the InChIKey of [3-[2-oxo-2-(trifluoromethylsulfonylamino)ethyl]naphthalen-1-yl] 2,2-dimethylpropanoate?
The InChIKey is GCARCYZUEHNCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO5S/c1-17(2,3)16(24)27-14-9-11(8-12-6-4-5-7-13(12)14)10-15(23)22-28(25,26)18(19,20)21/h4-9H,10H2,1-3H3,(H,22,23).
What are the key properties of [3-[2-oxo-2-(trifluoromethylsulfonylamino)ethyl]naphthalen-1-yl] 2,2-dimethylpropanoate?
[3-[2-oxo-2-(trifluoromethylsulfonylamino)ethyl]naphthalen-1-yl] 2,2-dimethylpropanoate has a molecular weight of 417.41 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-oxo-2-(trifluoromethylsulfonylamino)ethyl]naphthalen-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 155170791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).