2-methyl-10-(1-methylimidazol-4-yl)sulfonyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

C15H23F3N4O5S — CID 155842448

IUPAC2-methyl-10-(1-methylimidazol-4-yl)sulfonyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(COCCN(S(=O)(=O)c3cn(C)cn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N4O3S.C2HF3O2/c1-15-4-3-13(8-15)9-17(5-6-20-10-13)21(18,19)12-7-16(2)11-14-12;3-2(4,5)1(6)7/h7,11H,3-6,8-10H2,1-2H3;(H,6,7)
InChIKeySHIDFVLFNDZYAB-UHFFFAOYSA-N
MW428.43 g/mol
LogP0.40
Rot. Bonds2

About 2-methyl-10-(1-methylimidazol-4-yl)sulfonyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

2-methyl-10-(1-methylimidazol-4-yl)sulfonyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155842448) has the molecular formula C15H23F3N4O5S and a molecular weight of 428.43 g/mol. Its IUPAC name is 2-methyl-10-(1-methylimidazol-4-yl)sulfonyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-10-(1-methylimidazol-4-yl)sulfonyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
PubChem CID155842448
Molecular FormulaC15H23F3N4O5S
Molecular Weight428.43 g/mol
Exact Mass428.13
IUPAC Name2-methyl-10-(1-methylimidazol-4-yl)sulfonyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(COCCN(S(=O)(=O)c3cn(C)cn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N4O3S.C2HF3O2/c1-15-4-3-13(8-15)9-17(5-6-20-10-13)21(18,19)12-7-16(2)11-14-12;3-2(4,5)1(6)7/h7,11H,3-6,8-10H2,1-2H3;(H,6,7)
InChIKeySHIDFVLFNDZYAB-UHFFFAOYSA-N
XLogP0.40
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-10-(1-methylimidazol-4-yl)sulfonyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-10-(1-methylimidazol-4-yl)sulfonyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (CID 155842448) is 2-methyl-10-(1-methylimidazol-4-yl)sulfonyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-10-(1-methylimidazol-4-yl)sulfonyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-10-(1-methylimidazol-4-yl)sulfonyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is CN1CCC2(COCCN(S(=O)(=O)c3cn(C)cn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-10-(1-methylimidazol-4-yl)sulfonyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is SHIDFVLFNDZYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S.C2HF3O2/c1-15-4-3-13(8-15)9-17(5-6-20-10-13)21(18,19)12-7-16(2)11-14-12;3-2(4,5)1(6)7/h7,11H,3-6,8-10H2,1-2H3;(H,6,7).
What are the key properties of 2-methyl-10-(1-methylimidazol-4-yl)sulfonyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
2-methyl-10-(1-methylimidazol-4-yl)sulfonyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 428.43 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-10-(1-methylimidazol-4-yl)sulfonyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).