7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C14H21F3N4O4S — CID 171692579

IUPAC7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(C1)CN(S(=O)(=O)c1cn(C)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N4O2S.C2HF3O2/c1-3-15-5-4-12(7-15)8-16(9-12)19(17,18)11-6-14(2)10-13-11;3-2(4,5)1(6)7/h6,10H,3-5,7-9H2,1-2H3;(H,6,7)
InChIKeyOOCAPHRFGPEYHJ-UHFFFAOYSA-N
MW398.41 g/mol
LogP0.77
Rot. Bonds3

About 7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 171692579) has the molecular formula C14H21F3N4O4S and a molecular weight of 398.41 g/mol. Its IUPAC name is 7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID171692579
Molecular FormulaC14H21F3N4O4S
Molecular Weight398.41 g/mol
Exact Mass398.12
IUPAC Name7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(C1)CN(S(=O)(=O)c1cn(C)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N4O2S.C2HF3O2/c1-3-15-5-4-12(7-15)8-16(9-12)19(17,18)11-6-14(2)10-13-11;3-2(4,5)1(6)7/h6,10H,3-5,7-9H2,1-2H3;(H,6,7)
InChIKeyOOCAPHRFGPEYHJ-UHFFFAOYSA-N
XLogP0.77
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 171692579) is 7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is CCN1CCC2(C1)CN(S(=O)(=O)c1cn(C)cn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is OOCAPHRFGPEYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S.C2HF3O2/c1-3-15-5-4-12(7-15)8-16(9-12)19(17,18)11-6-14(2)10-13-11;3-2(4,5)1(6)7/h6,10H,3-5,7-9H2,1-2H3;(H,6,7).
What are the key properties of 7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 398.41 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171692579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).