N-(1-oxa-8-azaspiro[4.5]decan-3-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C16H21F3N2O5S — CID 166758428

IUPACN-(1-oxa-8-azaspiro[4.5]decan-3-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NC1COC2(CCNCC2)C1)c1ccccc1
InChIInChI=1S/C14H20N2O3S.C2HF3O2/c17-20(18,13-4-2-1-3-5-13)16-12-10-14(19-11-12)6-8-15-9-7-14;3-2(4,5)1(6)7/h1-5,12,15-16H,6-11H2;(H,6,7)
InChIKeySKZQUNCWGNRTSJ-UHFFFAOYSA-N
MW410.41 g/mol
LogP1.51
Rot. Bonds3

About N-(1-oxa-8-azaspiro[4.5]decan-3-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

N-(1-oxa-8-azaspiro[4.5]decan-3-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 166758428) has the molecular formula C16H21F3N2O5S and a molecular weight of 410.41 g/mol. Its IUPAC name is N-(1-oxa-8-azaspiro[4.5]decan-3-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1-oxa-8-azaspiro[4.5]decan-3-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID166758428
Molecular FormulaC16H21F3N2O5S
Molecular Weight410.41 g/mol
Exact Mass410.11
IUPAC NameN-(1-oxa-8-azaspiro[4.5]decan-3-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NC1COC2(CCNCC2)C1)c1ccccc1
InChIInChI=1S/C14H20N2O3S.C2HF3O2/c17-20(18,13-4-2-1-3-5-13)16-12-10-14(19-11-12)6-8-15-9-7-14;3-2(4,5)1(6)7/h1-5,12,15-16H,6-11H2;(H,6,7)
InChIKeySKZQUNCWGNRTSJ-UHFFFAOYSA-N
XLogP1.51
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-(1-oxa-8-azaspiro[4.5]decan-3-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

US10858373, Example 6
CID 135251265
US10858373, Example 32
CID 135251279
US10858373, Example 33
CID 135251280
Carbamate derivative 9
CID 126502770
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126506273
N-[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 118742512
8-(4-fluorophenyl)sulfonyl-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118744793
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-2-carboxylate
CID 89480717
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3S)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502734
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502772
[(2R)-1,1,1-trifluoro-3-phosphonooxypropan-2-yl] (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502780
3-fluoro-N-methyl-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)benzenesulfonamide
CID 126505667

Frequently Asked Questions

What is the IUPAC name of N-(1-oxa-8-azaspiro[4.5]decan-3-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1-oxa-8-azaspiro[4.5]decan-3-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 166758428) is N-(1-oxa-8-azaspiro[4.5]decan-3-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1-oxa-8-azaspiro[4.5]decan-3-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1-oxa-8-azaspiro[4.5]decan-3-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(NC1COC2(CCNCC2)C1)c1ccccc1.
What is the InChIKey of N-(1-oxa-8-azaspiro[4.5]decan-3-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is SKZQUNCWGNRTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S.C2HF3O2/c17-20(18,13-4-2-1-3-5-13)16-12-10-14(19-11-12)6-8-15-9-7-14;3-2(4,5)1(6)7/h1-5,12,15-16H,6-11H2;(H,6,7).
What are the key properties of N-(1-oxa-8-azaspiro[4.5]decan-3-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-(1-oxa-8-azaspiro[4.5]decan-3-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 410.41 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-oxa-8-azaspiro[4.5]decan-3-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166758428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).