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

C15H27F3N2O5S — CID 155833202

IUPACN-[[(5R,7S)-2-propan-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CC[C@]2(CCC[C@@H](CNS(C)(=O)=O)O2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H26N2O3S.C2HF3O2/c1-11(2)15-8-7-13(10-15)6-4-5-12(18-13)9-14-19(3,16)17;3-2(4,5)1(6)7/h11-12,14H,4-10H2,1-3H3;(H,6,7)/t12-,13+;/m0./s1
InChIKeySHNDSWASWVZFME-JHEYCYPBSA-N
MW404.45 g/mol
LogP1.59
Rot. Bonds4

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

N-[[(5R,7S)-2-propan-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155833202) has the molecular formula C15H27F3N2O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[[(5R,7S)-2-propan-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(5R,7S)-2-propan-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155833202
Molecular FormulaC15H27F3N2O5S
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC NameN-[[(5R,7S)-2-propan-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CC[C@]2(CCC[C@@H](CNS(C)(=O)=O)O2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H26N2O3S.C2HF3O2/c1-11(2)15-8-7-13(10-15)6-4-5-12(18-13)9-14-19(3,16)17;3-2(4,5)1(6)7/h11-12,14H,4-10H2,1-3H3;(H,6,7)/t12-,13+;/m0./s1
InChIKeySHNDSWASWVZFME-JHEYCYPBSA-N
XLogP1.59
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(5R,7S)-2-propan-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(5R,7S)-2-propan-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155833202) is N-[[(5R,7S)-2-propan-2-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,7S)-2-propan-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(5R,7S)-2-propan-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is CC(C)N1CC[C@]2(CCC[C@@H](CNS(C)(=O)=O)O2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(5R,7S)-2-propan-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is SHNDSWASWVZFME-JHEYCYPBSA-N. The full InChI is InChI=1S/C13H26N2O3S.C2HF3O2/c1-11(2)15-8-7-13(10-15)6-4-5-12(18-13)9-14-19(3,16)17;3-2(4,5)1(6)7/h11-12,14H,4-10H2,1-3H3;(H,6,7)/t12-,13+;/m0./s1.
What are the key properties of N-[[(5R,7S)-2-propan-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[(5R,7S)-2-propan-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 404.45 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R,7S)-2-propan-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).