4-ethyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide

C17H18F6N2O5S — CID 118448419

IUPAC4-ethyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NNC(=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)24-25-14(27)17(21,22)23/h3-5,8,12H,2,6-7,9H2,1H3,(H,24,26)(H,25,27)
InChIKeyAIDGTRFGYUOKGK-UHFFFAOYSA-N
MW476.40 g/mol
LogP2.52
Rot. Bonds4

About 4-ethyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide

4-ethyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide (PubChem CID 118448419) has the molecular formula C17H18F6N2O5S and a molecular weight of 476.40 g/mol. Its IUPAC name is 4-ethyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide.

Molecular Properties

Compound Name4-ethyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
PubChem CID118448419
Molecular FormulaC17H18F6N2O5S
Molecular Weight476.40 g/mol
Exact Mass476.08
IUPAC Name4-ethyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NNC(=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)24-25-14(27)17(21,22)23/h3-5,8,12H,2,6-7,9H2,1H3,(H,24,26)(H,25,27)
InChIKeyAIDGTRFGYUOKGK-UHFFFAOYSA-N
XLogP2.52
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The IUPAC name of 4-ethyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide (CID 118448419) is 4-ethyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide.
What is the SMILES notation for 4-ethyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The canonical SMILES for 4-ethyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide is CCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NNC(=O)C(F)(F)F)C1.
What is the InChIKey of 4-ethyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The InChIKey is AIDGTRFGYUOKGK-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)24-25-14(27)17(21,22)23/h3-5,8,12H,2,6-7,9H2,1H3,(H,24,26)(H,25,27).
What are the key properties of 4-ethyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
4-ethyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide has a molecular weight of 476.40 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide is sourced from PubChem (CID 118448419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).