N'-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]-3-(trifluoromethyl)benzenesulfonohydrazide

C13H12F9N3O2S — CID 162590489

IUPACN'-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]-3-(trifluoromethyl)benzenesulfonohydrazide
SMILESC=C(NNS(=O)(=O)c1cccc(C(F)(F)F)c1)NC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H12F9N3O2S/c1-7(23-10(2,12(17,18)19)13(20,21)22)24-25-28(26,27)9-5-3-4-8(6-9)11(14,15)16/h3-6,23-25H,1H2,2H3
InChIKeyAUOQYZZCCBOQBG-UHFFFAOYSA-N
MW445.31 g/mol
LogP3.43
Rot. Bonds6

About N'-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]-3-(trifluoromethyl)benzenesulfonohydrazide

N'-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]-3-(trifluoromethyl)benzenesulfonohydrazide (PubChem CID 162590489) has the molecular formula C13H12F9N3O2S and a molecular weight of 445.31 g/mol. Its IUPAC name is N'-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]-3-(trifluoromethyl)benzenesulfonohydrazide.

Molecular Properties

Compound NameN'-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]-3-(trifluoromethyl)benzenesulfonohydrazide
PubChem CID162590489
Molecular FormulaC13H12F9N3O2S
Molecular Weight445.31 g/mol
Exact Mass445.05
IUPAC NameN'-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]-3-(trifluoromethyl)benzenesulfonohydrazide
SMILESC=C(NNS(=O)(=O)c1cccc(C(F)(F)F)c1)NC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H12F9N3O2S/c1-7(23-10(2,12(17,18)19)13(20,21)22)24-25-28(26,27)9-5-3-4-8(6-9)11(14,15)16/h3-6,23-25H,1H2,2H3
InChIKeyAUOQYZZCCBOQBG-UHFFFAOYSA-N
XLogP3.43
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]benzenesulfonohydrazide
CID 147257459
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[(3-methylphenyl)sulfonylamino]urea
CID 11646849
1-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylurea
CID 23548404
4-chloro-N'-[3-(trifluoromethyl)phenyl]sulfonylbenzohydrazide
CID 8500429
2-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 61263607
N'-[3-(trifluoromethyl)phenyl]sulfonylfuran-2-carbohydrazide
CID 8616858
N-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)benzenesulfonamide
CID 82724634
N-(2-amino-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988015
N-(1-amino-2-methylpropan-2-yl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119975376
2-(4-methyl-1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]sulfonylacetohydrazide
CID 8844226
(3R)-1,1-dioxo-N'-[3-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide
CID 8843859
N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3780840

Frequently Asked Questions

What is the IUPAC name of N'-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]-3-(trifluoromethyl)benzenesulfonohydrazide?
The IUPAC name of N'-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]-3-(trifluoromethyl)benzenesulfonohydrazide (CID 162590489) is N'-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]-3-(trifluoromethyl)benzenesulfonohydrazide.
What is the SMILES notation for N'-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]-3-(trifluoromethyl)benzenesulfonohydrazide?
The canonical SMILES for N'-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]-3-(trifluoromethyl)benzenesulfonohydrazide is C=C(NNS(=O)(=O)c1cccc(C(F)(F)F)c1)NC(C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N'-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]-3-(trifluoromethyl)benzenesulfonohydrazide?
The InChIKey is AUOQYZZCCBOQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F9N3O2S/c1-7(23-10(2,12(17,18)19)13(20,21)22)24-25-28(26,27)9-5-3-4-8(6-9)11(14,15)16/h3-6,23-25H,1H2,2H3.
What are the key properties of N'-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]-3-(trifluoromethyl)benzenesulfonohydrazide?
N'-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]-3-(trifluoromethyl)benzenesulfonohydrazide has a molecular weight of 445.31 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]-3-(trifluoromethyl)benzenesulfonohydrazide is sourced from PubChem (CID 162590489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).