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

C18H26F6N4O6S — CID 118746559

IUPAC2-(1-methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CN1CCC2(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/C14H24N4O2S.2C2HF3O2/c1-12(2)6-17-5-4-14(8-17)9-18(10-14)21(19,20)13-7-16(3)11-15-13;2*3-2(4,5)1(6)7/h7,11-12H,4-6,8-10H2,1-3H3;2*(H,6,7)
InChIKeyWBZREOWYTVGIRU-UHFFFAOYSA-N
MW540.48 g/mol
LogP2.04
Rot. Bonds4

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

2-(1-methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746559) has the molecular formula C18H26F6N4O6S and a molecular weight of 540.48 g/mol. Its IUPAC name is 2-(1-methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(1-methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746559
Molecular FormulaC18H26F6N4O6S
Molecular Weight540.48 g/mol
Exact Mass540.15
IUPAC Name2-(1-methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CN1CCC2(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/C14H24N4O2S.2C2HF3O2/c1-12(2)6-17-5-4-14(8-17)9-18(10-14)21(19,20)13-7-16(3)11-15-13;2*3-2(4,5)1(6)7/h7,11-12H,4-6,8-10H2,1-3H3;2*(H,6,7)
InChIKeyWBZREOWYTVGIRU-UHFFFAOYSA-N
XLogP2.04
TPSA133.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.48
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(1-methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (CID 118746559) is 2-(1-methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(1-methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(1-methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is CC(C)CN1CCC2(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 2-(1-methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WBZREOWYTVGIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S.2C2HF3O2/c1-12(2)6-17-5-4-14(8-17)9-18(10-14)21(19,20)13-7-16(3)11-15-13;2*3-2(4,5)1(6)7/h7,11-12H,4-6,8-10H2,1-3H3;2*(H,6,7).
What are the key properties of 2-(1-methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
2-(1-methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 540.48 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).