4-ethyl-N'-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide

C15H19F3N2O4S — CID 123428938

IUPAC4-ethyl-N'-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(N)=NO)C1
InChIInChI=1S/C15H19F3N2O4S/c1-2-14(6-7-24-12(9-14)13(19)20-21)25(22,23)11-5-3-4-10(8-11)15(16,17)18/h3-5,8,12,21H,2,6-7,9H2,1H3,(H2,19,20)
InChIKeyPTTLJFQHNUUSHE-UHFFFAOYSA-N
MW380.39 g/mol
LogP2.55
Rot. Bonds4

About 4-ethyl-N'-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide

4-ethyl-N'-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide (PubChem CID 123428938) has the molecular formula C15H19F3N2O4S and a molecular weight of 380.39 g/mol. Its IUPAC name is 4-ethyl-N'-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide.

Molecular Properties

Compound Name4-ethyl-N'-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide
PubChem CID123428938
Molecular FormulaC15H19F3N2O4S
Molecular Weight380.39 g/mol
Exact Mass380.10
IUPAC Name4-ethyl-N'-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(N)=NO)C1
InChIInChI=1S/C15H19F3N2O4S/c1-2-14(6-7-24-12(9-14)13(19)20-21)25(22,23)11-5-3-4-10(8-11)15(16,17)18/h3-5,8,12,21H,2,6-7,9H2,1H3,(H2,19,20)
InChIKeyPTTLJFQHNUUSHE-UHFFFAOYSA-N
XLogP2.55
TPSA101.98 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 ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-N'-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide?
The IUPAC name of 4-ethyl-N'-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide (CID 123428938) is 4-ethyl-N'-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide.
What is the SMILES notation for 4-ethyl-N'-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide?
The canonical SMILES for 4-ethyl-N'-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide is CCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(N)=NO)C1.
What is the InChIKey of 4-ethyl-N'-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide?
The InChIKey is PTTLJFQHNUUSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O4S/c1-2-14(6-7-24-12(9-14)13(19)20-21)25(22,23)11-5-3-4-10(8-11)15(16,17)18/h3-5,8,12,21H,2,6-7,9H2,1H3,(H2,19,20).
What are the key properties of 4-ethyl-N'-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide?
4-ethyl-N'-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide has a molecular weight of 380.39 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N'-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide is sourced from PubChem (CID 123428938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).