4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide

C15H19F3N2O4S — CID 118434409

IUPAC4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NN)C1
InChIInChI=1S/C15H19F3N2O4S/c1-2-14(6-7-24-12(9-14)13(21)20-19)25(22,23)11-5-3-4-10(8-11)15(16,17)18/h3-5,8,12H,2,6-7,9,19H2,1H3,(H,20,21)
InChIKeyIPYPISTVFHAFFV-UHFFFAOYSA-N
MW380.39 g/mol
LogP1.80
Rot. Bonds4

About 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide

4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide (PubChem CID 118434409) has the molecular formula C15H19F3N2O4S and a molecular weight of 380.39 g/mol. Its IUPAC name is 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide.

Molecular Properties

Compound Name4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
PubChem CID118434409
Molecular FormulaC15H19F3N2O4S
Molecular Weight380.39 g/mol
Exact Mass380.10
IUPAC Name4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NN)C1
InChIInChI=1S/C15H19F3N2O4S/c1-2-14(6-7-24-12(9-14)13(21)20-19)25(22,23)11-5-3-4-10(8-11)15(16,17)18/h3-5,8,12H,2,6-7,9,19H2,1H3,(H,20,21)
InChIKeyIPYPISTVFHAFFV-UHFFFAOYSA-N
XLogP1.80
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The IUPAC name of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide (CID 118434409) is 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide.
What is the SMILES notation for 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The canonical SMILES for 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide is CCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NN)C1.
What is the InChIKey of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The InChIKey is IPYPISTVFHAFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O4S/c1-2-14(6-7-24-12(9-14)13(21)20-19)25(22,23)11-5-3-4-10(8-11)15(16,17)18/h3-5,8,12H,2,6-7,9,19H2,1H3,(H,20,21).
What are the key properties of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide has a molecular weight of 380.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide is sourced from PubChem (CID 118434409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).