S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate

C17H14F3NO5S2 — CID 11430433

IUPACS-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H14F3NO5S2/c1-11(22)27-10-16(23)12-2-4-13(5-3-12)21-28(24,25)15-8-6-14(7-9-15)26-17(18,19)20/h2-9,21H,10H2,1H3
InChIKeyKHTUUVWGUSIDDN-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.85
Rot. Bonds7

About S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate

S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate (PubChem CID 11430433) has the molecular formula C17H14F3NO5S2 and a molecular weight of 433.43 g/mol. Its IUPAC name is S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate
PubChem CID11430433
Molecular FormulaC17H14F3NO5S2
Molecular Weight433.43 g/mol
Exact Mass433.03
IUPAC NameS-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H14F3NO5S2/c1-11(22)27-10-16(23)12-2-4-13(5-3-12)21-28(24,25)15-8-6-14(7-9-15)26-17(18,19)20/h2-9,21H,10H2,1H3
InChIKeyKHTUUVWGUSIDDN-UHFFFAOYSA-N
XLogP3.85
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11280414
S-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
CID 11509729
S-[2-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
CID 11538378
S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]ethyl] ethanethioate
CID 11604452
S-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11625086
S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
CID 11639772
S-[2-oxo-2-[4-[[3-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate
CID 11690588
S-[2-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11697190
Methyl 4-{[(4-methoxyphenyl)sulfonyl]amino}benzoate
CID 737695
N-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]-4-methylbenzenesulfonamide
CID 15945378
Ethyl 2-[4-(4-methoxy-phenylsulfamoyl)-phenyl]-2-oxoethyl trithiocarbonate
CID 24894777
Ethyl 2-[3-(4-methoxy-phenylsulfamoyl)-phenyl]-2-oxoethyl trithiocarbonate
CID 24894778

Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate (CID 11430433) is S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate?
The InChIKey is KHTUUVWGUSIDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO5S2/c1-11(22)27-10-16(23)12-2-4-13(5-3-12)21-28(24,25)15-8-6-14(7-9-15)26-17(18,19)20/h2-9,21H,10H2,1H3.
What are the key properties of S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate?
S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate has a molecular weight of 433.43 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate is sourced from PubChem (CID 11430433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).