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

C18H25F3N2O5S — CID 155830004

IUPACN-[(5R,9S)-2-benzyl-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(Cc3ccccc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O3S.C2HF3O2/c1-22(19,20)17-15-7-10-21-16(11-15)8-9-18(13-16)12-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,15,17H,7-13H2,1H3;(H,6,7)/t15-,16+;/m0./s1
InChIKeyWPELJTCPSXZOIX-IDVLALEDSA-N
MW438.47 g/mol
LogP1.99
Rot. Bonds4

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

N-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155830004) has the molecular formula C18H25F3N2O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is N-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155830004
Molecular FormulaC18H25F3N2O5S
Molecular Weight438.47 g/mol
Exact Mass438.14
IUPAC NameN-[(5R,9S)-2-benzyl-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(Cc3ccccc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O3S.C2HF3O2/c1-22(19,20)17-15-7-10-21-16(11-15)8-9-18(13-16)12-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,15,17H,7-13H2,1H3;(H,6,7)/t15-,16+;/m0./s1
InChIKeyWPELJTCPSXZOIX-IDVLALEDSA-N
XLogP1.99
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746816
N-[[(3S,3aR,7aR)-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022605
N-[[(1R,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022962
N-[9-[(2,5-difluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
CID 133137059
N-[(2S,3R)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 146620260
N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 146620262
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-[9-[(2,3-difluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
CID 133139945
N-[(5R,9R)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-9-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 155825508

Frequently Asked Questions

What is the IUPAC name of N-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155830004) is N-[(5R,9S)-2-benzyl-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-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(5R,9S)-2-benzyl-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(Cc3ccccc3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is WPELJTCPSXZOIX-IDVLALEDSA-N. The full InChI is InChI=1S/C16H24N2O3S.C2HF3O2/c1-22(19,20)17-15-7-10-21-16(11-15)8-9-18(13-16)12-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,15,17H,7-13H2,1H3;(H,6,7)/t15-,16+;/m0./s1.
What are the key properties of N-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 438.47 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).