S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate

C20H18F3NO4S2 — CID 11547054

IUPACS-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(C(F)(F)F)CC3)cc1
InChIInChI=1S/C20H18F3NO4S2/c1-12(25)29-11-19(26)14-2-6-15(7-3-14)24-30(27,28)16-8-4-13-5-9-18(17(13)10-16)20(21,22)23/h2-4,6-8,10,18,24H,5,9,11H2,1H3
InChIKeyLPWCOOONXNZALV-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.54
Rot. Bonds6

About S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate

S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate (PubChem CID 11547054) has the molecular formula C20H18F3NO4S2 and a molecular weight of 457.50 g/mol. Its IUPAC name is S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate
PubChem CID11547054
Molecular FormulaC20H18F3NO4S2
Molecular Weight457.50 g/mol
Exact Mass457.06
IUPAC NameS-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(C(F)(F)F)CC3)cc1
InChIInChI=1S/C20H18F3NO4S2/c1-12(25)29-11-19(26)14-2-6-15(7-3-14)24-30(27,28)16-8-4-13-5-9-18(17(13)10-16)20(21,22)23/h2-4,6-8,10,18,24H,5,9,11H2,1H3
InChIKeyLPWCOOONXNZALV-UHFFFAOYSA-N
XLogP4.54
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11603343
S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate
CID 58599154
S-[2-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11689172
S-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate
CID 11624484
S-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11553823
S-[2-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 89220456
S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 58599201
S-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate
CID 58599182
S-[2-oxo-2-[4-[[6-[4-(trifluoromethyl)thiophen-3-yl]-3-pyridinyl]sulfamoyl]phenyl]ethyl] ethanethioate
CID 58599173
3-amino-4-oxo-4-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylbutanoic acid
CID 11341124
S-[2-oxo-2-[4-(1,3-thiazol-2-ylsulfonylamino)phenyl]ethyl] ethanethioate
CID 11210494
S-[2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11559682

Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate (CID 11547054) is S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(C(F)(F)F)CC3)cc1.
What is the InChIKey of S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate?
The InChIKey is LPWCOOONXNZALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO4S2/c1-12(25)29-11-19(26)14-2-6-15(7-3-14)24-30(27,28)16-8-4-13-5-9-18(17(13)10-16)20(21,22)23/h2-4,6-8,10,18,24H,5,9,11H2,1H3.
What are the key properties of S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate?
S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate has a molecular weight of 457.50 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate is sourced from PubChem (CID 11547054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).