N,N-diethyl-2-[2-(4-methylphenyl)sulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;2,2,2-trifluoroacetic acid

C21H31F3N2O5S — CID 155863370

IUPACN,N-diethyl-2-[2-(4-methylphenyl)sulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCC1CCOC12CN(S(=O)(=O)c1ccc(C)cc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O3S.C2HF3O2/c1-4-20(5-2)12-10-17-11-13-24-19(17)14-21(15-19)25(22,23)18-8-6-16(3)7-9-18;3-2(4,5)1(6)7/h6-9,17H,4-5,10-15H2,1-3H3;(H,6,7)
InChIKeyCLFLIHSBSSCDRS-UHFFFAOYSA-N
MW480.55 g/mol
LogP3.14
Rot. Bonds7

About N,N-diethyl-2-[2-(4-methylphenyl)sulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;2,2,2-trifluoroacetic acid

N,N-diethyl-2-[2-(4-methylphenyl)sulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 155863370) has the molecular formula C21H31F3N2O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is N,N-diethyl-2-[2-(4-methylphenyl)sulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-diethyl-2-[2-(4-methylphenyl)sulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;2,2,2-trifluoroacetic acid
PubChem CID155863370
Molecular FormulaC21H31F3N2O5S
Molecular Weight480.55 g/mol
Exact Mass480.19
IUPAC NameN,N-diethyl-2-[2-(4-methylphenyl)sulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCC1CCOC12CN(S(=O)(=O)c1ccc(C)cc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O3S.C2HF3O2/c1-4-20(5-2)12-10-17-11-13-24-19(17)14-21(15-19)25(22,23)18-8-6-16(3)7-9-18;3-2(4,5)1(6)7/h6-9,17H,4-5,10-15H2,1-3H3;(H,6,7)
InChIKeyCLFLIHSBSSCDRS-UHFFFAOYSA-N
XLogP3.14
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylphenyl)sulfonyl-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155868706
2-(4-methylphenyl)sulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155861040
N-[2-[2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 155860626
2-(4-methylphenyl)sulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155869256
1-methyl-N-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155823682
8-(3,5-dimethylphenyl)sulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155861400
2-propan-2-ylsulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155862638
N-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146061729
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155831403
4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane
CID 123942341
3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine
CID 56776985

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[2-(4-methylphenyl)sulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-diethyl-2-[2-(4-methylphenyl)sulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;2,2,2-trifluoroacetic acid (CID 155863370) is N,N-diethyl-2-[2-(4-methylphenyl)sulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-diethyl-2-[2-(4-methylphenyl)sulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-diethyl-2-[2-(4-methylphenyl)sulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;2,2,2-trifluoroacetic acid is CCN(CC)CCC1CCOC12CN(S(=O)(=O)c1ccc(C)cc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-diethyl-2-[2-(4-methylphenyl)sulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is CLFLIHSBSSCDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S.C2HF3O2/c1-4-20(5-2)12-10-17-11-13-24-19(17)14-21(15-19)25(22,23)18-8-6-16(3)7-9-18;3-2(4,5)1(6)7/h6-9,17H,4-5,10-15H2,1-3H3;(H,6,7).
What are the key properties of N,N-diethyl-2-[2-(4-methylphenyl)sulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;2,2,2-trifluoroacetic acid?
N,N-diethyl-2-[2-(4-methylphenyl)sulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 480.55 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[2-(4-methylphenyl)sulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).