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

C17H27F3N4O5S — CID 155829571

IUPAC10-ethylsulfonyl-2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCOCC2(CCN(Cc3nccn3C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O3S.C2HF3O2/c1-3-23(20,21)19-8-9-22-13-15(12-19)4-6-18(11-15)10-14-16-5-7-17(14)2;3-2(4,5)1(6)7/h5,7H,3-4,6,8-13H2,1-2H3;(H,6,7)
InChIKeyYIRGPPSSWKSKEW-UHFFFAOYSA-N
MW456.49 g/mol
LogP0.93
Rot. Bonds4

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

10-ethylsulfonyl-2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155829571) has the molecular formula C17H27F3N4O5S and a molecular weight of 456.49 g/mol. Its IUPAC name is 10-ethylsulfonyl-2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-ethylsulfonyl-2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
PubChem CID155829571
Molecular FormulaC17H27F3N4O5S
Molecular Weight456.49 g/mol
Exact Mass456.17
IUPAC Name10-ethylsulfonyl-2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCOCC2(CCN(Cc3nccn3C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O3S.C2HF3O2/c1-3-23(20,21)19-8-9-22-13-15(12-19)4-6-18(11-15)10-14-16-5-7-17(14)2;3-2(4,5)1(6)7/h5,7H,3-4,6,8-13H2,1-2H3;(H,6,7)
InChIKeyYIRGPPSSWKSKEW-UHFFFAOYSA-N
XLogP0.93
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-ethylsulfonyl-2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-ethylsulfonyl-2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (CID 155829571) is 10-ethylsulfonyl-2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-ethylsulfonyl-2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-ethylsulfonyl-2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCOCC2(CCN(Cc3nccn3C)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 10-ethylsulfonyl-2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is YIRGPPSSWKSKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3S.C2HF3O2/c1-3-23(20,21)19-8-9-22-13-15(12-19)4-6-18(11-15)10-14-16-5-7-17(14)2;3-2(4,5)1(6)7/h5,7H,3-4,6,8-13H2,1-2H3;(H,6,7).
What are the key properties of 10-ethylsulfonyl-2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
10-ethylsulfonyl-2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 456.49 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethylsulfonyl-2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).