S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate

C20H20F3NO4S2 — CID 58599154

IUPACS-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)C2=CC3C(C=C2)CCC3C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO4S2/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/h2-4,6-8,10,13,17-18,24H,5,9,11H2,1H3
InChIKeyGNIKXTMAPAJEHQ-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.55
Rot. Bonds6

About S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate

S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate (PubChem CID 58599154) has the molecular formula C20H20F3NO4S2 and a molecular weight of 459.51 g/mol. Its IUPAC name is S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate
PubChem CID58599154
Molecular FormulaC20H20F3NO4S2
Molecular Weight459.51 g/mol
Exact Mass459.08
IUPAC NameS-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)C2=CC3C(C=C2)CCC3C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO4S2/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/h2-4,6-8,10,13,17-18,24H,5,9,11H2,1H3
InChIKeyGNIKXTMAPAJEHQ-UHFFFAOYSA-N
XLogP4.55
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate
CID 11547054
S-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate
CID 11624484
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
S-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11603343
S-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate
CID 58599182
S-[2-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11689172
S-[2-[4-(1-benzothiophen-3-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
CID 11718384
S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 58599201
S-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate
CID 10584638
S-[2-oxo-2-[4-[[6-[4-(trifluoromethyl)thiophen-3-yl]-3-pyridinyl]sulfamoyl]phenyl]ethyl] ethanethioate
CID 58599173
S-[2-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 89220456

Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate (CID 58599154) is S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)C2=CC3C(C=C2)CCC3C(F)(F)F)cc1.
What is the InChIKey of S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate?
The InChIKey is GNIKXTMAPAJEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4S2/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/h2-4,6-8,10,13,17-18,24H,5,9,11H2,1H3.
What are the key properties of S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate?
S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate has a molecular weight of 459.51 g/mol, XLogP of 4.55, 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)-2,3,3a,7a-tetrahydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate is sourced from PubChem (CID 58599154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).