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

C16H17F5N2O5S — CID 118434221

IUPACN'-(2,2-difluoroacetyl)-4-methyl-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)C1
InChIInChI=1S/C16H17F5N2O5S/c1-15(29(26,27)10-4-2-3-9(7-10)16(19,20)21)5-6-28-11(8-15)13(24)22-23-14(25)12(17)18/h2-4,7,11-12H,5-6,8H2,1H3,(H,22,24)(H,23,25)
InChIKeyVABBGMQCGKHBGT-UHFFFAOYSA-N
MW444.38 g/mol
LogP1.83
Rot. Bonds4

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

N'-(2,2-difluoroacetyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide (PubChem CID 118434221) has the molecular formula C16H17F5N2O5S and a molecular weight of 444.38 g/mol. Its IUPAC name is N'-(2,2-difluoroacetyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide.

Molecular Properties

Compound NameN'-(2,2-difluoroacetyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
PubChem CID118434221
Molecular FormulaC16H17F5N2O5S
Molecular Weight444.38 g/mol
Exact Mass444.08
IUPAC NameN'-(2,2-difluoroacetyl)-4-methyl-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)C1
InChIInChI=1S/C16H17F5N2O5S/c1-15(29(26,27)10-4-2-3-9(7-10)16(19,20)21)5-6-28-11(8-15)13(24)22-23-14(25)12(17)18/h2-4,7,11-12H,5-6,8H2,1H3,(H,22,24)(H,23,25)
InChIKeyVABBGMQCGKHBGT-UHFFFAOYSA-N
XLogP1.83
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 51.83
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 N'-(2,2-difluoroacetyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The IUPAC name of N'-(2,2-difluoroacetyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide (CID 118434221) is N'-(2,2-difluoroacetyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide.
What is the SMILES notation for N'-(2,2-difluoroacetyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The canonical SMILES for N'-(2,2-difluoroacetyl)-4-methyl-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)C1.
What is the InChIKey of N'-(2,2-difluoroacetyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The InChIKey is VABBGMQCGKHBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F5N2O5S/c1-15(29(26,27)10-4-2-3-9(7-10)16(19,20)21)5-6-28-11(8-15)13(24)22-23-14(25)12(17)18/h2-4,7,11-12H,5-6,8H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N'-(2,2-difluoroacetyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
N'-(2,2-difluoroacetyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide has a molecular weight of 444.38 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,2-difluoroacetyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide is sourced from PubChem (CID 118434221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).