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

C16H22F6N4O6S — CID 118746554

IUPAC7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCC2(C1)CN(S(=O)(=O)c1cn(C)cn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N4O2S.2C2HF3O2/c1-3-15-5-4-12(7-15)8-16(9-12)19(17,18)11-6-14(2)10-13-11;2*3-2(4,5)1(6)7/h6,10H,3-5,7-9H2,1-2H3;2*(H,6,7)
InChIKeyVGYKBDKXWKINOP-UHFFFAOYSA-N
MW512.43 g/mol
LogP1.40
Rot. Bonds3

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

7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746554) has the molecular formula C16H22F6N4O6S and a molecular weight of 512.43 g/mol. Its IUPAC name is 7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746554
Molecular FormulaC16H22F6N4O6S
Molecular Weight512.43 g/mol
Exact Mass512.12
IUPAC Name7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCC2(C1)CN(S(=O)(=O)c1cn(C)cn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N4O2S.2C2HF3O2/c1-3-15-5-4-12(7-15)8-16(9-12)19(17,18)11-6-14(2)10-13-11;2*3-2(4,5)1(6)7/h6,10H,3-5,7-9H2,1-2H3;2*(H,6,7)
InChIKeyVGYKBDKXWKINOP-UHFFFAOYSA-N
XLogP1.40
TPSA133.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.43
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (CID 118746554) is 7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(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;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is CCN1CCC2(C1)CN(S(=O)(=O)c1cn(C)cn1)C2.O=C(O)C(F)(F)F.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;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VGYKBDKXWKINOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S.2C2HF3O2/c1-3-15-5-4-12(7-15)8-16(9-12)19(17,18)11-6-14(2)10-13-11;2*3-2(4,5)1(6)7/h6,10H,3-5,7-9H2,1-2H3;2*(H,6,7).
What are the key properties of 7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
7-ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 512.43 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).