N-ethyl-N-methyl-8-[(4-methylphenyl)methylsulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

C21H31F3N2O5S — CID 155832461

IUPACN-ethyl-N-methyl-8-[(4-methylphenyl)methylsulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCCN(C)C1COC2(CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O3S.C2HF3O2/c1-4-20(3)18-13-19(24-14-18)9-11-21(12-10-19)25(22,23)15-17-7-5-16(2)6-8-17;3-2(4,5)1(6)7/h5-8,18H,4,9-15H2,1-3H3;(H,6,7)
InChIKeyQWTQAPKFJJQOAW-UHFFFAOYSA-N
MW480.55 g/mol
LogP3.03
Rot. Bonds5

About N-ethyl-N-methyl-8-[(4-methylphenyl)methylsulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

N-ethyl-N-methyl-8-[(4-methylphenyl)methylsulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155832461) has the molecular formula C21H31F3N2O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is N-ethyl-N-methyl-8-[(4-methylphenyl)methylsulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-ethyl-N-methyl-8-[(4-methylphenyl)methylsulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID155832461
Molecular FormulaC21H31F3N2O5S
Molecular Weight480.55 g/mol
Exact Mass480.19
IUPAC NameN-ethyl-N-methyl-8-[(4-methylphenyl)methylsulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCCN(C)C1COC2(CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O3S.C2HF3O2/c1-4-20(3)18-13-19(24-14-18)9-11-21(12-10-19)25(22,23)15-17-7-5-16(2)6-8-17;3-2(4,5)1(6)7/h5-8,18H,4,9-15H2,1-3H3;(H,6,7)
InChIKeyQWTQAPKFJJQOAW-UHFFFAOYSA-N
XLogP3.03
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10858373, Example 42
CID 135251285
8-(4-fluorophenyl)sulfonyl-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118744793
(7S)-2-[(4-methylphenyl)methylsulfonyl]-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octane
CID 164631874
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502926
2-[Ethyl-[5-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]oxypent-1-ynyl]amino]ethanol
CID 10227446
N,N-dimethyl-9-(2-methylphenyl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;2,2,2-trifluoroacetic acid
CID 155828224
N-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155830004
8-Benzyl-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155834167
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
8-(3-Methylphenyl)sulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155836530
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-ethyl-N-methyl-8-[(4-methylphenyl)methylsulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-ethyl-N-methyl-8-[(4-methylphenyl)methylsulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (CID 155832461) is N-ethyl-N-methyl-8-[(4-methylphenyl)methylsulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-ethyl-N-methyl-8-[(4-methylphenyl)methylsulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-ethyl-N-methyl-8-[(4-methylphenyl)methylsulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is CCN(C)C1COC2(CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-ethyl-N-methyl-8-[(4-methylphenyl)methylsulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is QWTQAPKFJJQOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S.C2HF3O2/c1-4-20(3)18-13-19(24-14-18)9-11-21(12-10-19)25(22,23)15-17-7-5-16(2)6-8-17;3-2(4,5)1(6)7/h5-8,18H,4,9-15H2,1-3H3;(H,6,7).
What are the key properties of N-ethyl-N-methyl-8-[(4-methylphenyl)methylsulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
N-ethyl-N-methyl-8-[(4-methylphenyl)methylsulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 480.55 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-8-[(4-methylphenyl)methylsulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).