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

C18H28F3N3O5S — CID 155832785

IUPAC7-(1-methylimidazol-4-yl)sulfonyl-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCC(C)COC1CC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O3S.C2HF3O2/c1-13(2)11-22-14-8-16(9-14)4-6-19(7-5-16)23(20,21)15-10-18(3)12-17-15;3-2(4,5)1(6)7/h10,12-14H,4-9,11H2,1-3H3;(H,6,7)
InChIKeyQQPQDFPVOQBOSP-UHFFFAOYSA-N
MW455.50 g/mol
LogP2.66
Rot. Bonds5

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

7-(1-methylimidazol-4-yl)sulfonyl-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155832785) has the molecular formula C18H28F3N3O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is 7-(1-methylimidazol-4-yl)sulfonyl-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(1-methylimidazol-4-yl)sulfonyl-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID155832785
Molecular FormulaC18H28F3N3O5S
Molecular Weight455.50 g/mol
Exact Mass455.17
IUPAC Name7-(1-methylimidazol-4-yl)sulfonyl-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCC(C)COC1CC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O3S.C2HF3O2/c1-13(2)11-22-14-8-16(9-14)4-6-19(7-5-16)23(20,21)15-10-18(3)12-17-15;3-2(4,5)1(6)7/h10,12-14H,4-9,11H2,1-3H3;(H,6,7)
InChIKeyQQPQDFPVOQBOSP-UHFFFAOYSA-N
XLogP2.66
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(1-methylimidazol-4-yl)sulfonyl-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(1-methylimidazol-4-yl)sulfonyl-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155832785) is 7-(1-methylimidazol-4-yl)sulfonyl-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(1-methylimidazol-4-yl)sulfonyl-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(1-methylimidazol-4-yl)sulfonyl-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is CC(C)COC1CC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(1-methylimidazol-4-yl)sulfonyl-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is QQPQDFPVOQBOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S.C2HF3O2/c1-13(2)11-22-14-8-16(9-14)4-6-19(7-5-16)23(20,21)15-10-18(3)12-17-15;3-2(4,5)1(6)7/h10,12-14H,4-9,11H2,1-3H3;(H,6,7).
What are the key properties of 7-(1-methylimidazol-4-yl)sulfonyl-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
7-(1-methylimidazol-4-yl)sulfonyl-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 455.50 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methylimidazol-4-yl)sulfonyl-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).