N,N-dimethyl-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

C18H26F6N4O7S — CID 155823656

IUPACN,N-dimethyl-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C1COC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O3S.2C2HF3O2/c1-16(2)12-8-14(21-10-12)4-6-18(7-5-14)22(19,20)13-9-17(3)11-15-13;2*3-2(4,5)1(6)7/h9,11-12H,4-8,10H2,1-3H3;2*(H,6,7)
InChIKeyUMWCEHSFQUFWJB-UHFFFAOYSA-N
MW556.48 g/mol
LogP1.56
Rot. Bonds3

About N,N-dimethyl-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

N,N-dimethyl-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155823656) has the molecular formula C18H26F6N4O7S and a molecular weight of 556.48 g/mol. Its IUPAC name is N,N-dimethyl-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155823656
Molecular FormulaC18H26F6N4O7S
Molecular Weight556.48 g/mol
Exact Mass556.14
IUPAC NameN,N-dimethyl-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C1COC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O3S.2C2HF3O2/c1-16(2)12-8-14(21-10-12)4-6-18(7-5-14)22(19,20)13-9-17(3)11-15-13;2*3-2(4,5)1(6)7/h9,11-12H,4-8,10H2,1-3H3;2*(H,6,7)
InChIKeyUMWCEHSFQUFWJB-UHFFFAOYSA-N
XLogP1.56
TPSA142.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.48
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 155823656) is N,N-dimethyl-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is CN(C)C1COC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UMWCEHSFQUFWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3S.2C2HF3O2/c1-16(2)12-8-14(21-10-12)4-6-18(7-5-14)22(19,20)13-9-17(3)11-15-13;2*3-2(4,5)1(6)7/h9,11-12H,4-8,10H2,1-3H3;2*(H,6,7).
What are the key properties of N,N-dimethyl-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.48 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).