(8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid

C17H22F3N3O7S — CID 155831962

IUPAC(8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCOCC2(CN(C(=O)c3ccccn3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O5S.C2HF3O2/c1-24(20,21)18-7-8-22-12-15(11-18)10-17(6-9-23-15)14(19)13-4-2-3-5-16-13;3-2(4,5)1(6)7/h2-5H,6-12H2,1H3;(H,6,7)
InChIKeyVOFHAJJMCMBNMK-UHFFFAOYSA-N
MW469.44 g/mol
LogP0.22
Rot. Bonds2

About (8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid

(8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155831962) has the molecular formula C17H22F3N3O7S and a molecular weight of 469.44 g/mol. Its IUPAC name is (8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155831962
Molecular FormulaC17H22F3N3O7S
Molecular Weight469.44 g/mol
Exact Mass469.11
IUPAC Name(8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCOCC2(CN(C(=O)c3ccccn3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O5S.C2HF3O2/c1-24(20,21)18-7-8-22-12-15(11-18)10-17(6-9-23-15)14(19)13-4-2-3-5-16-13;3-2(4,5)1(6)7/h2-5H,6-12H2,1H3;(H,6,7)
InChIKeyVOFHAJJMCMBNMK-UHFFFAOYSA-N
XLogP0.22
TPSA126.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(6S)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone
CID 97373153
[(6S)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1H-pyrrol-2-yl)methanone
CID 97398456
N-methyl-2-[4-(pyridine-2-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]acetamide
CID 134072875
furan-3-yl-[(6R)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone
CID 97373146
(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171696044
8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155845848
(6R)-8-methylsulfonyl-4-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373142
(6R)-4-methylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97495133
[8-(1H-pyrazol-5-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone
CID 118742942
furan-3-yl-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118745048
9-methylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 171695571
N-[[(5R,7S)-2-(pyridine-2-carbonyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155837745

Frequently Asked Questions

What is the IUPAC name of (8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155831962) is (8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCOCC2(CN(C(=O)c3ccccn3)CCO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is VOFHAJJMCMBNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S.C2HF3O2/c1-24(20,21)18-7-8-22-12-15(11-18)10-17(6-9-23-15)14(19)13-4-2-3-5-16-13;3-2(4,5)1(6)7/h2-5H,6-12H2,1H3;(H,6,7).
What are the key properties of (8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
(8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 469.44 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).