N-[[(5R,7R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid

C17H29F3N2O6S — CID 155833196

IUPACN-[[(5R,7R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC[C@H]1CCC[C@]2(CCN(C3CCOCC3)C2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H28N2O4S.C2HF3O2/c1-22(18,19)16-11-14-3-2-6-15(21-14)7-8-17(12-15)13-4-9-20-10-5-13;3-2(4,5)1(6)7/h13-14,16H,2-12H2,1H3;(H,6,7)/t14-,15-;/m1./s1
InChIKeyJUTYPMMRERTPCG-CTHHTMFSSA-N
MW446.49 g/mol
LogP1.36
Rot. Bonds4

About N-[[(5R,7R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[[(5R,7R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155833196) has the molecular formula C17H29F3N2O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is N-[[(5R,7R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(5R,7R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155833196
Molecular FormulaC17H29F3N2O6S
Molecular Weight446.49 g/mol
Exact Mass446.17
IUPAC NameN-[[(5R,7R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC[C@H]1CCC[C@]2(CCN(C3CCOCC3)C2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H28N2O4S.C2HF3O2/c1-22(18,19)16-11-14-3-2-6-15(21-14)7-8-17(12-15)13-4-9-20-10-5-13;3-2(4,5)1(6)7/h13-14,16H,2-12H2,1H3;(H,6,7)/t14-,15-;/m1./s1
InChIKeyJUTYPMMRERTPCG-CTHHTMFSSA-N
XLogP1.36
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(5R,7R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(5R,7R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155833196) is N-[[(5R,7R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(5R,7R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(5R,7R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)NC[C@H]1CCC[C@]2(CCN(C3CCOCC3)C2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(5R,7R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is JUTYPMMRERTPCG-CTHHTMFSSA-N. The full InChI is InChI=1S/C15H28N2O4S.C2HF3O2/c1-22(18,19)16-11-14-3-2-6-15(21-14)7-8-17(12-15)13-4-9-20-10-5-13;3-2(4,5)1(6)7/h13-14,16H,2-12H2,1H3;(H,6,7)/t14-,15-;/m1./s1.
What are the key properties of N-[[(5R,7R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[(5R,7R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 446.49 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R,7R)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).