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

C16H17F5N2O5S — CID 118456564

IUPACN'-(2,2-difluoroacetyl)-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
SMILESCC1CCOC(C(=O)NNC(=O)C(F)F)(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H17F5N2O5S/c1-9-5-6-28-15(8-9,14(25)23-22-13(24)12(17)18)29(26,27)11-4-2-3-10(7-11)16(19,20)21/h2-4,7,9,12H,5-6,8H2,1H3,(H,22,24)(H,23,25)
InChIKeyNJQSTALUCLATQQ-UHFFFAOYSA-N
MW444.38 g/mol
LogP2.03
Rot. Bonds4

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

N'-(2,2-difluoroacetyl)-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide (PubChem CID 118456564) has the molecular formula C16H17F5N2O5S and a molecular weight of 444.38 g/mol. Its IUPAC name is N'-(2,2-difluoroacetyl)-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide.

Molecular Properties

Compound NameN'-(2,2-difluoroacetyl)-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
PubChem CID118456564
Molecular FormulaC16H17F5N2O5S
Molecular Weight444.38 g/mol
Exact Mass444.08
IUPAC NameN'-(2,2-difluoroacetyl)-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
SMILESCC1CCOC(C(=O)NNC(=O)C(F)F)(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H17F5N2O5S/c1-9-5-6-28-15(8-9,14(25)23-22-13(24)12(17)18)29(26,27)11-4-2-3-10(7-11)16(19,20)21/h2-4,7,9,12H,5-6,8H2,1H3,(H,22,24)(H,23,25)
InChIKeyNJQSTALUCLATQQ-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
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-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The IUPAC name of N'-(2,2-difluoroacetyl)-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide (CID 118456564) is N'-(2,2-difluoroacetyl)-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide.
What is the SMILES notation for N'-(2,2-difluoroacetyl)-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The canonical SMILES for N'-(2,2-difluoroacetyl)-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide is CC1CCOC(C(=O)NNC(=O)C(F)F)(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N'-(2,2-difluoroacetyl)-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The InChIKey is NJQSTALUCLATQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F5N2O5S/c1-9-5-6-28-15(8-9,14(25)23-22-13(24)12(17)18)29(26,27)11-4-2-3-10(7-11)16(19,20)21/h2-4,7,9,12H,5-6,8H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N'-(2,2-difluoroacetyl)-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
N'-(2,2-difluoroacetyl)-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide has a molecular weight of 444.38 g/mol, XLogP of 2.03, 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-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide is sourced from PubChem (CID 118456564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).