tert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate

C16H21F3N2O4S — CID 84551861

IUPACtert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCC(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O4S/c1-15(2,3)25-14(23)20-7-8-26-10-13(22)21-11-5-4-6-12(9-11)24-16(17,18)19/h4-6,9H,7-8,10H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyLGRNZJSUQPLBID-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.78
Rot. Bonds7

About tert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate

tert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate (PubChem CID 84551861) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 g/mol. Its IUPAC name is tert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate
PubChem CID84551861
Molecular FormulaC16H21F3N2O4S
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC Nametert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCC(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O4S/c1-15(2,3)25-14(23)20-7-8-26-10-13(22)21-11-5-4-6-12(9-11)24-16(17,18)19/h4-6,9H,7-8,10H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyLGRNZJSUQPLBID-UHFFFAOYSA-N
XLogP3.78
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-oxo-3-[3-(trifluoromethoxy)anilino]propyl]carbamate
CID 38207855
tert-butyl N-[2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylethyl]carbamate
CID 84553746
2-(4-fluorophenyl)sulfanyl-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 38033659
tert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553731
2-methoxy-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 60725062
tert-butyl N-[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]anilino]propyl]carbamate
CID 108919991
tert-butyl N-[2-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553641
tert-butyl N-[2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylethyl]carbamate
CID 84557459
2,2-dimethyl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 60725225
tert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553630
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 38206399
2-(2,2,2-trifluoroethylamino)-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 78924197

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate (CID 84551861) is tert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate is CC(C)(C)OC(=O)NCCSCC(=O)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate?
The InChIKey is LGRNZJSUQPLBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4S/c1-15(2,3)25-14(23)20-7-8-26-10-13(22)21-11-5-4-6-12(9-11)24-16(17,18)19/h4-6,9H,7-8,10H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of tert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate?
tert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate has a molecular weight of 394.42 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate is sourced from PubChem (CID 84551861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).