2,2-difluoro-1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-azaspiro[2.5]octane-6-sulfonamide

C15H17F5N2O2S2 — CID 155256033

IUPAC2,2-difluoro-1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-azaspiro[2.5]octane-6-sulfonamide
SMILESNS(=O)(=O)N1CCC2(CC1)C(CSc1ccc(C(F)(F)F)cc1)C2(F)F
InChIInChI=1S/C15H17F5N2O2S2/c16-14(17)12(13(14)5-7-22(8-6-13)26(21,23)24)9-25-11-3-1-10(2-4-11)15(18,19)20/h1-4,12H,5-9H2,(H2,21,23,24)
InChIKeyUZMJVBKKKDYFNL-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.35
Rot. Bonds4

About 2,2-difluoro-1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-azaspiro[2.5]octane-6-sulfonamide

2,2-difluoro-1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-azaspiro[2.5]octane-6-sulfonamide (PubChem CID 155256033) has the molecular formula C15H17F5N2O2S2 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2,2-difluoro-1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-azaspiro[2.5]octane-6-sulfonamide.

Molecular Properties

Compound Name2,2-difluoro-1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-azaspiro[2.5]octane-6-sulfonamide
PubChem CID155256033
Molecular FormulaC15H17F5N2O2S2
Molecular Weight416.44 g/mol
Exact Mass416.07
IUPAC Name2,2-difluoro-1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-azaspiro[2.5]octane-6-sulfonamide
SMILESNS(=O)(=O)N1CCC2(CC1)C(CSc1ccc(C(F)(F)F)cc1)C2(F)F
InChIInChI=1S/C15H17F5N2O2S2/c16-14(17)12(13(14)5-7-22(8-6-13)26(21,23)24)9-25-11-3-1-10(2-4-11)15(18,19)20/h1-4,12H,5-9H2,(H2,21,23,24)
InChIKeyUZMJVBKKKDYFNL-UHFFFAOYSA-N
XLogP3.35
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2-difluoro-1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-azaspiro[2.5]octane-6-sulfonamide with MolForge

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Related Compounds

3-oxo-4-[4-(trifluoromethyl)phenyl]piperazine-1-sulfonamide
CID 141117890
1-(2-bromoethylsulfanyl)-4-(trifluoromethyl)benzene
CID 154202846
tert-butyl 4-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoethyl]amino]-4-methylpiperidine-1-carboxylate
CID 11752884
7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane
CID 97392727
1-(sulfamoylamino)-4-(trifluoromethyl)benzene
CID 10421755
4-[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide
CID 22917529
N-methyl-1-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119978068
[4-(trifluoromethyl)phenyl] thiohypochlorite
CID 12521940
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 140707313
N'-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]ethane-1,2-diamine;dihydrochloride
CID 69275084
N-hydroxy-1-methyl-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonylpiperidine-4-carboxamide
CID 59966497

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-azaspiro[2.5]octane-6-sulfonamide?
The IUPAC name of 2,2-difluoro-1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-azaspiro[2.5]octane-6-sulfonamide (CID 155256033) is 2,2-difluoro-1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-azaspiro[2.5]octane-6-sulfonamide.
What is the SMILES notation for 2,2-difluoro-1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-azaspiro[2.5]octane-6-sulfonamide?
The canonical SMILES for 2,2-difluoro-1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-azaspiro[2.5]octane-6-sulfonamide is NS(=O)(=O)N1CCC2(CC1)C(CSc1ccc(C(F)(F)F)cc1)C2(F)F.
What is the InChIKey of 2,2-difluoro-1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-azaspiro[2.5]octane-6-sulfonamide?
The InChIKey is UZMJVBKKKDYFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F5N2O2S2/c16-14(17)12(13(14)5-7-22(8-6-13)26(21,23)24)9-25-11-3-1-10(2-4-11)15(18,19)20/h1-4,12H,5-9H2,(H2,21,23,24).
What are the key properties of 2,2-difluoro-1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-azaspiro[2.5]octane-6-sulfonamide?
2,2-difluoro-1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-azaspiro[2.5]octane-6-sulfonamide has a molecular weight of 416.44 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-azaspiro[2.5]octane-6-sulfonamide is sourced from PubChem (CID 155256033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).