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

C20H29F3N2O5S — CID 155833851

IUPACN-[(5R,9S)-2-[(2,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(CN2CC[C@@]3(C[C@@H](NS(C)(=O)=O)CCO3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O3S.C2HF3O2/c1-14-4-5-15(2)16(10-14)12-20-8-7-18(13-20)11-17(6-9-23-18)19-24(3,21)22;3-2(4,5)1(6)7/h4-5,10,17,19H,6-9,11-13H2,1-3H3;(H,6,7)/t17-,18+;/m0./s1
InChIKeyGYGHYUZKEJAMSR-CJRXIRLBSA-N
MW466.52 g/mol
LogP2.61
Rot. Bonds4

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

N-[(5R,9S)-2-[(2,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155833851) has the molecular formula C20H29F3N2O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is N-[(5R,9S)-2-[(2,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(5R,9S)-2-[(2,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155833851
Molecular FormulaC20H29F3N2O5S
Molecular Weight466.52 g/mol
Exact Mass466.17
IUPAC NameN-[(5R,9S)-2-[(2,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(CN2CC[C@@]3(C[C@@H](NS(C)(=O)=O)CCO3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O3S.C2HF3O2/c1-14-4-5-15(2)16(10-14)12-20-8-7-18(13-20)11-17(6-9-23-18)19-24(3,21)22;3-2(4,5)1(6)7/h4-5,10,17,19H,6-9,11-13H2,1-3H3;(H,6,7)/t17-,18+;/m0./s1
InChIKeyGYGHYUZKEJAMSR-CJRXIRLBSA-N
XLogP2.61
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[(5R,9R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 155835379
N-[[(5R,7S)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155835774
N-[(3aR,7R,7aS)-2-[(4-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155836433
N-[[(5R,7R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155838049
N-[(5R,9R)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155838150
(5R,9R)-N,N-dimethyl-2-[(2-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155843001
N-[(5R,9S)-2-[(4-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155847476
(5R,9R)-2-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;2,2,2-trifluoroacetic acid
CID 155847661
N-[[(5R,7S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155849215
N-[(5R,9R)-2-[(3-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 155849785

Frequently Asked Questions

What is the IUPAC name of N-[(5R,9S)-2-[(2,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(5R,9S)-2-[(2,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155833851) is N-[(5R,9S)-2-[(2,5-dimethylphenyl)methyl]-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-[(2,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(5R,9S)-2-[(2,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is Cc1ccc(C)c(CN2CC[C@@]3(C[C@@H](NS(C)(=O)=O)CCO3)C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(5R,9S)-2-[(2,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is GYGHYUZKEJAMSR-CJRXIRLBSA-N. The full InChI is InChI=1S/C18H28N2O3S.C2HF3O2/c1-14-4-5-15(2)16(10-14)12-20-8-7-18(13-20)11-17(6-9-23-18)19-24(3,21)22;3-2(4,5)1(6)7/h4-5,10,17,19H,6-9,11-13H2,1-3H3;(H,6,7)/t17-,18+;/m0./s1.
What are the key properties of N-[(5R,9S)-2-[(2,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[(5R,9S)-2-[(2,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 466.52 g/mol, XLogP of 2.61, 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-[(2,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).