5,5-difluoro-6-[5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]azonane-1-sulfonamide

C17H18F6N4O2S2 — CID 163420921

IUPAC5,5-difluoro-6-[5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]azonane-1-sulfonamide
SMILESNS(=O)(=O)N1CCCC(c2nsc(-c3ccc(F)cc3C(F)(F)F)n2)C(F)(F)CCC1
InChIInChI=1S/C17H18F6N4O2S2/c18-10-4-5-11(13(9-10)17(21,22)23)15-25-14(26-30-15)12-3-1-7-27(31(24,28)29)8-2-6-16(12,19)20/h4-5,9,12H,1-3,6-8H2,(H2,24,28,29)
InChIKeyAIJLGTSOMDXHFC-UHFFFAOYSA-N
MW488.48 g/mol
LogP4.16
Rot. Bonds3

About 5,5-difluoro-6-[5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]azonane-1-sulfonamide

5,5-difluoro-6-[5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]azonane-1-sulfonamide (PubChem CID 163420921) has the molecular formula C17H18F6N4O2S2 and a molecular weight of 488.48 g/mol. Its IUPAC name is 5,5-difluoro-6-[5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]azonane-1-sulfonamide.

Molecular Properties

Compound Name5,5-difluoro-6-[5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]azonane-1-sulfonamide
PubChem CID163420921
Molecular FormulaC17H18F6N4O2S2
Molecular Weight488.48 g/mol
Exact Mass488.08
IUPAC Name5,5-difluoro-6-[5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]azonane-1-sulfonamide
SMILESNS(=O)(=O)N1CCCC(c2nsc(-c3ccc(F)cc3C(F)(F)F)n2)C(F)(F)CCC1
InChIInChI=1S/C17H18F6N4O2S2/c18-10-4-5-11(13(9-10)17(21,22)23)15-25-14(26-30-15)12-3-1-7-27(31(24,28)29)8-2-6-16(12,19)20/h4-5,9,12H,1-3,6-8H2,(H2,24,28,29)
InChIKeyAIJLGTSOMDXHFC-UHFFFAOYSA-N
XLogP4.16
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-2,2-difluoro-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-6-azaspiro[2.5]octane-6-sulfonamide
CID 155681807
3-bromo-5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-thiadiazole
CID 155681917
[4-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanamine
CID 114361920
5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 155681877
N'-[[(1R)-2,2-difluoro-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-N,N-dimethylmethanimidamide
CID 155681999
1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine
CID 119959137
(3R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine
CID 119962610
N-[1-(aminomethyl)cyclopentyl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119980813
2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methylpyridine
CID 178100947
(2R)-2-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-6-azaspiro[2.5]octane-6-sulfonamide
CID 155682094
5-[(1S,5S,6S)-7-[8-[5-fluoro-2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-3-methyl-1,2-thiazole
CID 126692920
(E,3R,5S)-N-[8-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-7-(3-methyl-1,2-thiazol-5-yl)-7-azatricyclo[3.3.0.01,3]octan-4-imine
CID 145271755

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-6-[5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]azonane-1-sulfonamide?
The IUPAC name of 5,5-difluoro-6-[5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]azonane-1-sulfonamide (CID 163420921) is 5,5-difluoro-6-[5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]azonane-1-sulfonamide.
What is the SMILES notation for 5,5-difluoro-6-[5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]azonane-1-sulfonamide?
The canonical SMILES for 5,5-difluoro-6-[5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]azonane-1-sulfonamide is NS(=O)(=O)N1CCCC(c2nsc(-c3ccc(F)cc3C(F)(F)F)n2)C(F)(F)CCC1.
What is the InChIKey of 5,5-difluoro-6-[5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]azonane-1-sulfonamide?
The InChIKey is AIJLGTSOMDXHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6N4O2S2/c18-10-4-5-11(13(9-10)17(21,22)23)15-25-14(26-30-15)12-3-1-7-27(31(24,28)29)8-2-6-16(12,19)20/h4-5,9,12H,1-3,6-8H2,(H2,24,28,29).
What are the key properties of 5,5-difluoro-6-[5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]azonane-1-sulfonamide?
5,5-difluoro-6-[5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]azonane-1-sulfonamide has a molecular weight of 488.48 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-6-[5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]azonane-1-sulfonamide is sourced from PubChem (CID 163420921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).