N-[[(5R,7R)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid

C13H23F3N2O5S — CID 155825705

IUPACN-[[(5R,7R)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NC[C@H]1CCC[C@]2(CCNC2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H22N2O3S.C2HF3O2/c1-2-17(14,15)13-8-10-4-3-5-11(16-10)6-7-12-9-11;3-2(4,5)1(6)7/h10,12-13H,2-9H2,1H3;(H,6,7)/t10-,11-;/m1./s1
InChIKeyDOVGNPSWALCPHB-NDXYWBNTSA-N
MW376.40 g/mol
LogP0.86
Rot. Bonds4

About N-[[(5R,7R)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid

N-[[(5R,7R)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155825705) has the molecular formula C13H23F3N2O5S and a molecular weight of 376.40 g/mol. Its IUPAC name is N-[[(5R,7R)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(5R,7R)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155825705
Molecular FormulaC13H23F3N2O5S
Molecular Weight376.40 g/mol
Exact Mass376.13
IUPAC NameN-[[(5R,7R)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NC[C@H]1CCC[C@]2(CCNC2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H22N2O3S.C2HF3O2/c1-2-17(14,15)13-8-10-4-3-5-11(16-10)6-7-12-9-11;3-2(4,5)1(6)7/h10,12-13H,2-9H2,1H3;(H,6,7)/t10-,11-;/m1./s1
InChIKeyDOVGNPSWALCPHB-NDXYWBNTSA-N
XLogP0.86
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(5R,7R)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(5R,7R)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (CID 155825705) is N-[[(5R,7R)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(5R,7R)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(5R,7R)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)NC[C@H]1CCC[C@]2(CCNC2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(5R,7R)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is DOVGNPSWALCPHB-NDXYWBNTSA-N. The full InChI is InChI=1S/C11H22N2O3S.C2HF3O2/c1-2-17(14,15)13-8-10-4-3-5-11(16-10)6-7-12-9-11;3-2(4,5)1(6)7/h10,12-13H,2-9H2,1H3;(H,6,7)/t10-,11-;/m1./s1.
What are the key properties of N-[[(5R,7R)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[(5R,7R)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 376.40 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R,7R)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).