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

C16H25F3N4O4S — CID 171692625

IUPAC2-(1-methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCC2(C1)CN(S(=O)(=O)c1cn(C)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O2S.C2HF3O2/c1-12(2)6-17-5-4-14(8-17)9-18(10-14)21(19,20)13-7-16(3)11-15-13;3-2(4,5)1(6)7/h7,11-12H,4-6,8-10H2,1-3H3;(H,6,7)
InChIKeyHNCKDTLSOHCBPY-UHFFFAOYSA-N
MW426.46 g/mol
LogP1.41
Rot. Bonds4

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

2-(1-methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 171692625) has the molecular formula C16H25F3N4O4S and a molecular weight of 426.46 g/mol. Its IUPAC name is 2-(1-methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1-methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID171692625
Molecular FormulaC16H25F3N4O4S
Molecular Weight426.46 g/mol
Exact Mass426.15
IUPAC Name2-(1-methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCC2(C1)CN(S(=O)(=O)c1cn(C)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O2S.C2HF3O2/c1-12(2)6-17-5-4-14(8-17)9-18(10-14)21(19,20)13-7-16(3)11-15-13;3-2(4,5)1(6)7/h7,11-12H,4-6,8-10H2,1-3H3;(H,6,7)
InChIKeyHNCKDTLSOHCBPY-UHFFFAOYSA-N
XLogP1.41
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1-methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 171692625) is 2-(1-methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;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;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1-methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;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.
What is the InChIKey of 2-(1-methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is HNCKDTLSOHCBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S.C2HF3O2/c1-12(2)6-17-5-4-14(8-17)9-18(10-14)21(19,20)13-7-16(3)11-15-13;3-2(4,5)1(6)7/h7,11-12H,4-6,8-10H2,1-3H3;(H,6,7).
What are the key properties of 2-(1-methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
2-(1-methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 426.46 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171692625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).