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

C16H16F6N2O5S — CID 118434381

IUPAC4-methyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NNC(=O)C(F)(F)F)C1
InChIInChI=1S/C16H16F6N2O5S/c1-14(30(27,28)10-4-2-3-9(7-10)15(17,18)19)5-6-29-11(8-14)12(25)23-24-13(26)16(20,21)22/h2-4,7,11H,5-6,8H2,1H3,(H,23,25)(H,24,26)
InChIKeyOQCWEZDAVUHASK-UHFFFAOYSA-N
MW462.37 g/mol
LogP2.13
Rot. Bonds3

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

4-methyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide (PubChem CID 118434381) has the molecular formula C16H16F6N2O5S and a molecular weight of 462.37 g/mol. Its IUPAC name is 4-methyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide.

Molecular Properties

Compound Name4-methyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
PubChem CID118434381
Molecular FormulaC16H16F6N2O5S
Molecular Weight462.37 g/mol
Exact Mass462.07
IUPAC Name4-methyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NNC(=O)C(F)(F)F)C1
InChIInChI=1S/C16H16F6N2O5S/c1-14(30(27,28)10-4-2-3-9(7-10)15(17,18)19)5-6-29-11(8-14)12(25)23-24-13(26)16(20,21)22/h2-4,7,11H,5-6,8H2,1H3,(H,23,25)(H,24,26)
InChIKeyOQCWEZDAVUHASK-UHFFFAOYSA-N
XLogP2.13
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 52.13
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-methyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The IUPAC name of 4-methyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide (CID 118434381) is 4-methyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide.
What is the SMILES notation for 4-methyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The canonical SMILES for 4-methyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide is CC1(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-methyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The InChIKey is OQCWEZDAVUHASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N2O5S/c1-14(30(27,28)10-4-2-3-9(7-10)15(17,18)19)5-6-29-11(8-14)12(25)23-24-13(26)16(20,21)22/h2-4,7,11H,5-6,8H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 4-methyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
4-methyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide has a molecular weight of 462.37 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide is sourced from PubChem (CID 118434381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).