N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

C20H29F3N2O5S — CID 155847332

IUPACN-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC1COCCC12CCN(CCc1ccccc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O3S.C2HF3O2/c1-24(21,22)19-17-15-23-14-10-18(17)8-12-20(13-9-18)11-7-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,17,19H,7-15H2,1H3;(H,6,7)
InChIKeyJSZZPPYIOLKRFD-UHFFFAOYSA-N
MW466.52 g/mol
LogP2.28
Rot. Bonds5

About N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155847332) has the molecular formula C20H29F3N2O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155847332
Molecular FormulaC20H29F3N2O5S
Molecular Weight466.52 g/mol
Exact Mass466.17
IUPAC NameN-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC1COCCC12CCN(CCc1ccccc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O3S.C2HF3O2/c1-24(21,22)19-17-15-23-14-10-18(17)8-12-20(13-9-18)11-7-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,17,19H,7-15H2,1H3;(H,6,7)
InChIKeyJSZZPPYIOLKRFD-UHFFFAOYSA-N
XLogP2.28
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022434
N-[[(1S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022796
N-[(5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide
CID 97482380
N-[(5R)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide
CID 97482382
N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide
CID 131663879
N-[9-[(3-fluorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide
CID 133142229
2-methyl-N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid
CID 155831280
2-methoxy-N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155832849
N-(9-benzyl-3-oxa-9-azaspiro[5.5]undecan-5-yl)methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155833668
8-Benzyl-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155834167
N-[9-[(4-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155834459
N-[(5R,9R)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155838150

Frequently Asked Questions

What is the IUPAC name of N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155847332) is N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)NC1COCCC12CCN(CCc1ccccc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is JSZZPPYIOLKRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S.C2HF3O2/c1-24(21,22)19-17-15-23-14-10-18(17)8-12-20(13-9-18)11-7-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,17,19H,7-15H2,1H3;(H,6,7).
What are the key properties of N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 466.52 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).