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

C18H31F3N2O6S — CID 155830038

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[[(5R,7S)-2-(oxan-4-ylmethyl)-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(CC3CCOCC3)C2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H30N2O4S.C2HF3O2/c1-23(19,20)17-11-15-3-2-6-16(22-15)7-8-18(13-16)12-14-4-9-21-10-5-14;3-2(4,5)1(6)7/h14-15,17H,2-13H2,1H3;(H,6,7)/t15-,16+;/m0./s1
InChIKeySOPWSLADLRSMNW-IDVLALEDSA-N
MW460.52 g/mol
LogP1.61
Rot. Bonds5

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

N-[[(5R,7S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155830038) has the molecular formula C18H31F3N2O6S and a molecular weight of 460.52 g/mol. Its IUPAC name is N-[[(5R,7S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(5R,7S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155830038
Molecular FormulaC18H31F3N2O6S
Molecular Weight460.52 g/mol
Exact Mass460.19
IUPAC NameN-[[(5R,7S)-2-(oxan-4-ylmethyl)-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(CC3CCOCC3)C2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H30N2O4S.C2HF3O2/c1-23(19,20)17-11-15-3-2-6-16(22-15)7-8-18(13-16)12-14-4-9-21-10-5-14;3-2(4,5)1(6)7/h14-15,17H,2-13H2,1H3;(H,6,7)/t15-,16+;/m0./s1
InChIKeySOPWSLADLRSMNW-IDVLALEDSA-N
XLogP1.61
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(5R,7S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(5R,7S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155830038) is N-[[(5R,7S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(5R,7S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(5R,7S)-2-(oxan-4-ylmethyl)-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(CC3CCOCC3)C2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(5R,7S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is SOPWSLADLRSMNW-IDVLALEDSA-N. The full InChI is InChI=1S/C16H30N2O4S.C2HF3O2/c1-23(19,20)17-11-15-3-2-6-16(22-15)7-8-18(13-16)12-14-4-9-21-10-5-14;3-2(4,5)1(6)7/h14-15,17H,2-13H2,1H3;(H,6,7)/t15-,16+;/m0./s1.
What are the key properties of N-[[(5R,7S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[(5R,7S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 460.52 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R,7S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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