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

C12H21F3N2O5S — CID 155830077

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

IUPACN-[[(5R,7S)-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(CCNC2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H20N2O3S.C2HF3O2/c1-16(13,14)12-7-9-3-2-4-10(15-9)5-6-11-8-10;3-2(4,5)1(6)7/h9,11-12H,2-8H2,1H3;(H,6,7)/t9-,10+;/m0./s1
InChIKeyIOYINJHTFUYQHJ-BAUSSPIASA-N
MW362.37 g/mol
LogP0.47
Rot. Bonds3

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

N-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155830077) has the molecular formula C12H21F3N2O5S and a molecular weight of 362.37 g/mol. Its IUPAC name is N-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155830077
Molecular FormulaC12H21F3N2O5S
Molecular Weight362.37 g/mol
Exact Mass362.11
IUPAC NameN-[[(5R,7S)-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(CCNC2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H20N2O3S.C2HF3O2/c1-16(13,14)12-7-9-3-2-4-10(15-9)5-6-11-8-10;3-2(4,5)1(6)7/h9,11-12H,2-8H2,1H3;(H,6,7)/t9-,10+;/m0./s1
InChIKeyIOYINJHTFUYQHJ-BAUSSPIASA-N
XLogP0.47
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155830077) is N-[[(5R,7S)-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)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(5R,7S)-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(CCNC2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is IOYINJHTFUYQHJ-BAUSSPIASA-N. The full InChI is InChI=1S/C10H20N2O3S.C2HF3O2/c1-16(13,14)12-7-9-3-2-4-10(15-9)5-6-11-8-10;3-2(4,5)1(6)7/h9,11-12H,2-8H2,1H3;(H,6,7)/t9-,10+;/m0./s1.
What are the key properties of N-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 362.37 g/mol, XLogP of 0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R,7S)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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