2-methoxy-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C15H22F3N3O5S — CID 155826915

IUPAC2-methoxy-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCOC1CC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O3S.C2HF3O2/c1-15-9-12(14-10-15)20(17,18)16-5-3-13(4-6-16)7-11(8-13)19-2;3-2(4,5)1(6)7/h9-11H,3-8H2,1-2H3;(H,6,7)
InChIKeyBIHFXSYTRMOWTD-UHFFFAOYSA-N
MW413.42 g/mol
LogP1.63
Rot. Bonds3

About 2-methoxy-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

2-methoxy-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155826915) has the molecular formula C15H22F3N3O5S and a molecular weight of 413.42 g/mol. Its IUPAC name is 2-methoxy-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID155826915
Molecular FormulaC15H22F3N3O5S
Molecular Weight413.42 g/mol
Exact Mass413.12
IUPAC Name2-methoxy-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCOC1CC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O3S.C2HF3O2/c1-15-9-12(14-10-15)20(17,18)16-5-3-13(4-6-16)7-11(8-13)19-2;3-2(4,5)1(6)7/h9-11H,3-8H2,1-2H3;(H,6,7)
InChIKeyBIHFXSYTRMOWTD-UHFFFAOYSA-N
XLogP1.63
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155826915) is 2-methoxy-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is COC1CC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is BIHFXSYTRMOWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S.C2HF3O2/c1-15-9-12(14-10-15)20(17,18)16-5-3-13(4-6-16)7-11(8-13)19-2;3-2(4,5)1(6)7/h9-11H,3-8H2,1-2H3;(H,6,7).
What are the key properties of 2-methoxy-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
2-methoxy-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 413.42 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).