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

C19H27F3N2O5S — CID 155838150

IUPACN-[(5R,9R)-2-(2-phenylethyl)-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(CCc3ccccc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3S.C2HF3O2/c1-23(20,21)18-16-8-12-22-17(13-16)9-11-19(14-17)10-7-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,16,18H,7-14H2,1H3;(H,6,7)/t16-,17-;/m1./s1
InChIKeyZRUXWSCQHOGPPZ-GBNZRNLASA-N
MW452.50 g/mol
LogP2.04
Rot. Bonds5

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

N-[(5R,9R)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155838150) has the molecular formula C19H27F3N2O5S and a molecular weight of 452.50 g/mol. Its IUPAC name is N-[(5R,9R)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(5R,9R)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155838150
Molecular FormulaC19H27F3N2O5S
Molecular Weight452.50 g/mol
Exact Mass452.16
IUPAC NameN-[(5R,9R)-2-(2-phenylethyl)-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(CCc3ccccc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3S.C2HF3O2/c1-23(20,21)18-16-8-12-22-17(13-16)9-11-19(14-17)10-7-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,16,18H,7-14H2,1H3;(H,6,7)/t16-,17-;/m1./s1
InChIKeyZRUXWSCQHOGPPZ-GBNZRNLASA-N
XLogP2.04
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 ≤ 52.04
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-[(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-[(5R,9R)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-9-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 155825508
N-[[(3R,3aS,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155826072
N-[[(3S,3aS,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155827272
N-[(5R,9R)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 155828702

Frequently Asked Questions

What is the IUPAC name of N-[(5R,9R)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(5R,9R)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155838150) is N-[(5R,9R)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(5R,9R)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(5R,9R)-2-(2-phenylethyl)-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(CCc3ccccc3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(5R,9R)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZRUXWSCQHOGPPZ-GBNZRNLASA-N. The full InChI is InChI=1S/C17H26N2O3S.C2HF3O2/c1-23(20,21)18-16-8-12-22-17(13-16)9-11-19(14-17)10-7-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,16,18H,7-14H2,1H3;(H,6,7)/t16-,17-;/m1./s1.
What are the key properties of N-[(5R,9R)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[(5R,9R)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 452.50 g/mol, XLogP of 2.04, 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-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).