4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,2-trifluoro-1-nitrosoethyl)oxane-2-carboxamide

C17H18F6N2O5S — CID 123233097

IUPAC4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,2-trifluoro-1-nitrosoethyl)oxane-2-carboxamide
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NC(N=O)C(F)(F)F)C1
InChIInChI=1S/C17H18F6N2O5S/c1-2-15(31(28,29)11-5-3-4-10(8-11)16(18,19)20)6-7-30-12(9-15)13(26)24-14(25-27)17(21,22)23/h3-5,8,12,14H,2,6-7,9H2,1H3,(H,24,26)
InChIKeyOTDGECUBFMIWBT-UHFFFAOYSA-N
MW476.40 g/mol
LogP3.58
Rot. Bonds6

About 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,2-trifluoro-1-nitrosoethyl)oxane-2-carboxamide

4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,2-trifluoro-1-nitrosoethyl)oxane-2-carboxamide (PubChem CID 123233097) has the molecular formula C17H18F6N2O5S and a molecular weight of 476.40 g/mol. Its IUPAC name is 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,2-trifluoro-1-nitrosoethyl)oxane-2-carboxamide.

Molecular Properties

Compound Name4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,2-trifluoro-1-nitrosoethyl)oxane-2-carboxamide
PubChem CID123233097
Molecular FormulaC17H18F6N2O5S
Molecular Weight476.40 g/mol
Exact Mass476.08
IUPAC Name4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,2-trifluoro-1-nitrosoethyl)oxane-2-carboxamide
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NC(N=O)C(F)(F)F)C1
InChIInChI=1S/C17H18F6N2O5S/c1-2-15(31(28,29)11-5-3-4-10(8-11)16(18,19)20)6-7-30-12(9-15)13(26)24-14(25-27)17(21,22)23/h3-5,8,12,14H,2,6-7,9H2,1H3,(H,24,26)
InChIKeyOTDGECUBFMIWBT-UHFFFAOYSA-N
XLogP3.58
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,2-trifluoro-1-nitrosoethyl)oxane-2-carboxamide with MolForge

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Related Compounds

6-(1-Methyl-1-{[3-(trifluoromethyl)phenyl]sulfonyl}ethyl)morpholin-3-one
CID 45256334
6-[2-[3-(Trifluoromethyl)phenyl]sulfonylpropyl]morpholin-3-one
CID 67131303
N-(1-cyclopropyl-2-oxoethyl)-4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carboxamide
CID 118434244
N-(1-cyclopropyl-2-(methoxy(methyl)amino)-2-oxoethyl)-4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carboxamide
CID 118434398
methyl 2-cyclopropyl-2-(4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carboxamido)acetate
CID 118434400
N-[[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-nitrosomethyl]cyclopropanecarboxamide
CID 123211969
N-[cyclopropyl(nitroso)methyl]-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
CID 123623310
4-ethyl-N-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
CID 136934167
N-(cyclopropyloxyiminomethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
CID 137241317
N-[2-[4-ethyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide
CID 160484122
4-ethyl-N-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
CID 171931107

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,2-trifluoro-1-nitrosoethyl)oxane-2-carboxamide?
The IUPAC name of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,2-trifluoro-1-nitrosoethyl)oxane-2-carboxamide (CID 123233097) is 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,2-trifluoro-1-nitrosoethyl)oxane-2-carboxamide.
What is the SMILES notation for 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,2-trifluoro-1-nitrosoethyl)oxane-2-carboxamide?
The canonical SMILES for 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,2-trifluoro-1-nitrosoethyl)oxane-2-carboxamide is CCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NC(N=O)C(F)(F)F)C1.
What is the InChIKey of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,2-trifluoro-1-nitrosoethyl)oxane-2-carboxamide?
The InChIKey is OTDGECUBFMIWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6N2O5S/c1-2-15(31(28,29)11-5-3-4-10(8-11)16(18,19)20)6-7-30-12(9-15)13(26)24-14(25-27)17(21,22)23/h3-5,8,12,14H,2,6-7,9H2,1H3,(H,24,26).
What are the key properties of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,2-trifluoro-1-nitrosoethyl)oxane-2-carboxamide?
4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,2-trifluoro-1-nitrosoethyl)oxane-2-carboxamide has a molecular weight of 476.40 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,2-trifluoro-1-nitrosoethyl)oxane-2-carboxamide is sourced from PubChem (CID 123233097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).