S-[2-oxo-2-[[6-oxo-6-[4-(trifluoromethyl)anilino]hexyl]amino]ethyl] chloromethanethioate

C16H18ClF3N2O3S — CID 162604191

IUPACS-[2-oxo-2-[[6-oxo-6-[4-(trifluoromethyl)anilino]hexyl]amino]ethyl] chloromethanethioate
SMILESO=C(CSC(=O)Cl)NCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H18ClF3N2O3S/c17-15(25)26-10-14(24)21-9-3-1-2-4-13(23)22-12-7-5-11(6-8-12)16(18,19)20/h5-8H,1-4,9-10H2,(H,21,24)(H,22,23)
InChIKeyBWRGLKZORIHJEK-UHFFFAOYSA-N
MW410.85 g/mol
LogP4.41
Rot. Bonds9

About S-[2-oxo-2-[[6-oxo-6-[4-(trifluoromethyl)anilino]hexyl]amino]ethyl] chloromethanethioate

S-[2-oxo-2-[[6-oxo-6-[4-(trifluoromethyl)anilino]hexyl]amino]ethyl] chloromethanethioate (PubChem CID 162604191) has the molecular formula C16H18ClF3N2O3S and a molecular weight of 410.85 g/mol. Its IUPAC name is S-[2-oxo-2-[[6-oxo-6-[4-(trifluoromethyl)anilino]hexyl]amino]ethyl] chloromethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[[6-oxo-6-[4-(trifluoromethyl)anilino]hexyl]amino]ethyl] chloromethanethioate
PubChem CID162604191
Molecular FormulaC16H18ClF3N2O3S
Molecular Weight410.85 g/mol
Exact Mass410.07
IUPAC NameS-[2-oxo-2-[[6-oxo-6-[4-(trifluoromethyl)anilino]hexyl]amino]ethyl] chloromethanethioate
SMILESO=C(CSC(=O)Cl)NCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H18ClF3N2O3S/c17-15(25)26-10-14(24)21-9-3-1-2-4-13(23)22-12-7-5-11(6-8-12)16(18,19)20/h5-8H,1-4,9-10H2,(H,21,24)(H,22,23)
InChIKeyBWRGLKZORIHJEK-UHFFFAOYSA-N
XLogP4.41
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(trifluoromethyl)phenyl]nonanediamide
CID 91365401
S-[2-[[6-(4-acetylanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
CID 11660578
methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate
CID 2741082
S-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate
CID 11370695
S-[2-[[6-(3,4-dichloroanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
CID 11618064
N-[6-(2-hydroxyethylamino)-6-oxohexyl]-4-(trifluoromethyl)benzamide
CID 151632783
N-(4-aminophenyl)-9,9,9-trifluoro-8-oxononanamide
CID 70069905
N-[4-(4-chloroanilino)-4-oxobutyl]-3,5-bis(trifluoromethyl)benzamide
CID 46225306
6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-phenylhexanamide
CID 58756911
1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 55102555
dimethyl-[3-oxo-3-[4-(trifluoromethyl)anilino]propyl]sulfanium
CID 10623396
N-[6-(4-hydroxyanilino)-6-oxohexyl]octadecanamide
CID 59961397

Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-[[6-oxo-6-[4-(trifluoromethyl)anilino]hexyl]amino]ethyl] chloromethanethioate?
The IUPAC name of S-[2-oxo-2-[[6-oxo-6-[4-(trifluoromethyl)anilino]hexyl]amino]ethyl] chloromethanethioate (CID 162604191) is S-[2-oxo-2-[[6-oxo-6-[4-(trifluoromethyl)anilino]hexyl]amino]ethyl] chloromethanethioate.
What is the SMILES notation for S-[2-oxo-2-[[6-oxo-6-[4-(trifluoromethyl)anilino]hexyl]amino]ethyl] chloromethanethioate?
The canonical SMILES for S-[2-oxo-2-[[6-oxo-6-[4-(trifluoromethyl)anilino]hexyl]amino]ethyl] chloromethanethioate is O=C(CSC(=O)Cl)NCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of S-[2-oxo-2-[[6-oxo-6-[4-(trifluoromethyl)anilino]hexyl]amino]ethyl] chloromethanethioate?
The InChIKey is BWRGLKZORIHJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N2O3S/c17-15(25)26-10-14(24)21-9-3-1-2-4-13(23)22-12-7-5-11(6-8-12)16(18,19)20/h5-8H,1-4,9-10H2,(H,21,24)(H,22,23).
What are the key properties of S-[2-oxo-2-[[6-oxo-6-[4-(trifluoromethyl)anilino]hexyl]amino]ethyl] chloromethanethioate?
S-[2-oxo-2-[[6-oxo-6-[4-(trifluoromethyl)anilino]hexyl]amino]ethyl] chloromethanethioate has a molecular weight of 410.85 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-[[6-oxo-6-[4-(trifluoromethyl)anilino]hexyl]amino]ethyl] chloromethanethioate is sourced from PubChem (CID 162604191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).