N-[(5R,9R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid

C19H27F3N2O5S — CID 155835379

IUPACN-[(5R,9R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N[C@@H]1CCO[C@]2(CCN(Cc3ccccc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3S.C2HF3O2/c1-2-23(20,21)18-16-8-11-22-17(12-16)9-10-19(14-17)13-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16,18H,2,8-14H2,1H3;(H,6,7)/t16-,17-;/m1./s1
InChIKeyWFHHWXPDFPYUDL-GBNZRNLASA-N
MW452.50 g/mol
LogP2.38
Rot. Bonds5

About N-[(5R,9R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid

N-[(5R,9R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155835379) has the molecular formula C19H27F3N2O5S and a molecular weight of 452.50 g/mol. Its IUPAC name is N-[(5R,9R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(5R,9R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155835379
Molecular FormulaC19H27F3N2O5S
Molecular Weight452.50 g/mol
Exact Mass452.16
IUPAC NameN-[(5R,9R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N[C@@H]1CCO[C@]2(CCN(Cc3ccccc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3S.C2HF3O2/c1-2-23(20,21)18-16-8-11-22-17(12-16)9-10-19(14-17)13-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16,18H,2,8-14H2,1H3;(H,6,7)/t16-,17-;/m1./s1
InChIKeyWFHHWXPDFPYUDL-GBNZRNLASA-N
XLogP2.38
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazolidine-4-sulfonamide
CID 42869383
2-methyl-N-(3-morpholin-4-ylpropyl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazolidine-4-sulfonamide
CID 42869384
N-[[(5R,7S)-2-[(3-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide
CID 97475778
N-[[(5R,7S)-2-[(2-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide
CID 97476126
N-[[(5S,7S)-2-[(2-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide
CID 124781767
N-[[(5S,7S)-2-[(3-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide
CID 124782027
N-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1-[6-(trifluoromethyl)oxan-2-yl]methanesulfonamide
CID 145899705
N-[(5R,9R)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-9-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 155825508
N-[(5R,9R)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 155828702
N-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155830004
N-[(5R,9R)-2-[(2,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155830011
3-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155830312

Frequently Asked Questions

What is the IUPAC name of N-[(5R,9R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(5R,9R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid (CID 155835379) is N-[(5R,9R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(5R,9R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(5R,9R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N[C@@H]1CCO[C@]2(CCN(Cc3ccccc3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(5R,9R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is WFHHWXPDFPYUDL-GBNZRNLASA-N. The full InChI is InChI=1S/C17H26N2O3S.C2HF3O2/c1-2-23(20,21)18-16-8-11-22-17(12-16)9-10-19(14-17)13-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16,18H,2,8-14H2,1H3;(H,6,7)/t16-,17-;/m1./s1.
What are the key properties of N-[(5R,9R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
N-[(5R,9R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 452.50 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,9R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).