N',N'-dimethyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetohydrazide

C16H21F3N4O4S — CID 25126578

IUPACN',N'-dimethyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetohydrazide
SMILESCN(C)NC(=O)CON=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H21F3N4O4S/c1-22(2)20-15(24)11-27-21-13-6-8-23(9-7-13)28(25,26)14-5-3-4-12(10-14)16(17,18)19/h3-5,10H,6-9,11H2,1-2H3,(H,20,24)
InChIKeyJWNDQPQWQTUBQZ-UHFFFAOYSA-N
MW422.43 g/mol
LogP1.46
Rot. Bonds6

About N',N'-dimethyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetohydrazide

N',N'-dimethyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetohydrazide (PubChem CID 25126578) has the molecular formula C16H21F3N4O4S and a molecular weight of 422.43 g/mol. Its IUPAC name is N',N'-dimethyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetohydrazide.

Molecular Properties

Compound NameN',N'-dimethyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetohydrazide
PubChem CID25126578
Molecular FormulaC16H21F3N4O4S
Molecular Weight422.43 g/mol
Exact Mass422.12
IUPAC NameN',N'-dimethyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetohydrazide
SMILESCN(C)NC(=O)CON=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H21F3N4O4S/c1-22(2)20-15(24)11-27-21-13-6-8-23(9-7-13)28(25,26)14-5-3-4-12(10-14)16(17,18)19/h3-5,10H,6-9,11H2,1-2H3,(H,20,24)
InChIKeyJWNDQPQWQTUBQZ-UHFFFAOYSA-N
XLogP1.46
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid
CID 86656254
N-(1-hydroxypropan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25125239
N-(2-methoxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25126240
2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxy-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 58378616
N-(5-methylhexan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25126905
N-cyclohexyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25123572
N-(4-chlorophenyl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25125238
N-[(3-fluorophenyl)methyl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25125236
[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-(3-fluorophenyl)carbamate
CID 87366938
[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] 2-(1,3-thiazol-2-yl)acetate
CID 58378580
N-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 40752351
4-cyclopropylidene-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 121187233

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetohydrazide?
The IUPAC name of N',N'-dimethyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetohydrazide (CID 25126578) is N',N'-dimethyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetohydrazide.
What is the SMILES notation for N',N'-dimethyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetohydrazide?
The canonical SMILES for N',N'-dimethyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetohydrazide is CN(C)NC(=O)CON=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N',N'-dimethyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetohydrazide?
The InChIKey is JWNDQPQWQTUBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O4S/c1-22(2)20-15(24)11-27-21-13-6-8-23(9-7-13)28(25,26)14-5-3-4-12(10-14)16(17,18)19/h3-5,10H,6-9,11H2,1-2H3,(H,20,24).
What are the key properties of N',N'-dimethyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetohydrazide?
N',N'-dimethyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetohydrazide has a molecular weight of 422.43 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetohydrazide is sourced from PubChem (CID 25126578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).