N-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

C17H29F3N2O6S — CID 127023635

IUPACN-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N[C@H]1CCO[C@]2(CCN(CC3CCOCC3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H28N2O4S.C2HF3O2/c1-22(18,19)16-14-4-9-21-15(10-14)5-6-17(12-15)11-13-2-7-20-8-3-13;3-2(4,5)1(6)7/h13-14,16H,2-12H2,1H3;(H,6,7)/t14-,15+;/m0./s1
InChIKeyOFGRWAZZSLXEFM-LDXVYITESA-N
MW446.49 g/mol
LogP1.22
Rot. Bonds4

About N-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 127023635) has the molecular formula C17H29F3N2O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is N-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID127023635
Molecular FormulaC17H29F3N2O6S
Molecular Weight446.49 g/mol
Exact Mass446.17
IUPAC NameN-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N[C@H]1CCO[C@]2(CCN(CC3CCOCC3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H28N2O4S.C2HF3O2/c1-22(18,19)16-14-4-9-21-15(10-14)5-6-17(12-15)11-13-2-7-20-8-3-13;3-2(4,5)1(6)7/h13-14,16H,2-12H2,1H3;(H,6,7)/t14-,15+;/m0./s1
InChIKeyOFGRWAZZSLXEFM-LDXVYITESA-N
XLogP1.22
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(5R,9S)-2-propan-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155841480
N-[9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155828979
N-[(5S,9S)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide
CID 124782595
N-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155856191
(5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine
CID 97477347
N-[(5R,9S)-2-(cyclohexene-1-carbonyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide
CID 97423428
N-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide
CID 97420104
N-[(5S,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide
CID 124809407
N-methyl-9-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155847204
9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849125
9-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155841188
8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746900

Frequently Asked Questions

What is the IUPAC name of N-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 127023635) is N-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)N[C@H]1CCO[C@]2(CCN(CC3CCOCC3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is OFGRWAZZSLXEFM-LDXVYITESA-N. The full InChI is InChI=1S/C15H28N2O4S.C2HF3O2/c1-22(18,19)16-14-4-9-21-15(10-14)5-6-17(12-15)11-13-2-7-20-8-3-13;3-2(4,5)1(6)7/h13-14,16H,2-12H2,1H3;(H,6,7)/t14-,15+;/m0./s1.
What are the key properties of N-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 446.49 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).