7-ethylsulfonyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C18H25F3N2O4S — CID 155836115

IUPAC7-ethylsulfonyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CN(Cc3ccccc3C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-3-21(19,20)18-9-8-16(13-18)11-17(12-16)10-15-7-5-4-6-14(15)2;3-2(4,5)1(6)7/h4-7H,3,8-13H2,1-2H3;(H,6,7)
InChIKeyUPXJQWQKZDNBOR-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.49
Rot. Bonds4

About 7-ethylsulfonyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

7-ethylsulfonyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155836115) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 7-ethylsulfonyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-ethylsulfonyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID155836115
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Name7-ethylsulfonyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CN(Cc3ccccc3C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-3-21(19,20)18-9-8-16(13-18)11-17(12-16)10-15-7-5-4-6-14(15)2;3-2(4,5)1(6)7/h4-7H,3,8-13H2,1-2H3;(H,6,7)
InChIKeyUPXJQWQKZDNBOR-UHFFFAOYSA-N
XLogP2.49
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Propane-1-sulfonyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 653633
2-(Benzenesulfonyl)-7-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 118742298
1'-Propylsulfonyl-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid
CID 118742619
1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 118742622
(3R,5S)-5-[[benzyl(methyl)amino]methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid
CID 87833162
1-Ethylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 2901175
7-Ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane
CID 97392727
2-[2-[Cyclopentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethylsulfonyl]acetic acid
CID 121831199
6-Benzyl-3-benzylsulfonyl-3,6-diazabicyclo[3.2.0]heptane;2,2,2-trifluoroacetic acid
CID 155834179
7-Benzyl-2-pentyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155835684
2-Ethylsulfonyl-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155843403
7-Ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155850694

Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfonyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-ethylsulfonyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155836115) is 7-ethylsulfonyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-ethylsulfonyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-ethylsulfonyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC2(CN(Cc3ccccc3C)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-ethylsulfonyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is UPXJQWQKZDNBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S.C2HF3O2/c1-3-21(19,20)18-9-8-16(13-18)11-17(12-16)10-15-7-5-4-6-14(15)2;3-2(4,5)1(6)7/h4-7H,3,8-13H2,1-2H3;(H,6,7).
What are the key properties of 7-ethylsulfonyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
7-ethylsulfonyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 422.47 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfonyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).