N-[(5R,9S)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid

C13H21F3N2O5S — CID 155851695

IUPACN-[(5R,9S)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(N[C@H]1CCO[C@]2(CCNC2)C1)C1CC1
InChIInChI=1S/C11H20N2O3S.C2HF3O2/c14-17(15,10-1-2-10)13-9-3-6-16-11(7-9)4-5-12-8-11;3-2(4,5)1(6)7/h9-10,12-13H,1-8H2;(H,6,7)/t9-,11+;/m0./s1
InChIKeyBUKGTDAJTFOQTE-QLSWKGBWSA-N
MW374.38 g/mol
LogP0.61
Rot. Bonds3

About N-[(5R,9S)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid

N-[(5R,9S)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155851695) has the molecular formula C13H21F3N2O5S and a molecular weight of 374.38 g/mol. Its IUPAC name is N-[(5R,9S)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(5R,9S)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155851695
Molecular FormulaC13H21F3N2O5S
Molecular Weight374.38 g/mol
Exact Mass374.11
IUPAC NameN-[(5R,9S)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(N[C@H]1CCO[C@]2(CCNC2)C1)C1CC1
InChIInChI=1S/C11H20N2O3S.C2HF3O2/c14-17(15,10-1-2-10)13-9-3-6-16-11(7-9)4-5-12-8-11;3-2(4,5)1(6)7/h9-10,12-13H,1-8H2;(H,6,7)/t9-,11+;/m0./s1
InChIKeyBUKGTDAJTFOQTE-QLSWKGBWSA-N
XLogP0.61
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5R,9S)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(5R,9S)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid (CID 155851695) is N-[(5R,9S)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(5R,9S)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(5R,9S)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(N[C@H]1CCO[C@]2(CCNC2)C1)C1CC1.
What is the InChIKey of N-[(5R,9S)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is BUKGTDAJTFOQTE-QLSWKGBWSA-N. The full InChI is InChI=1S/C11H20N2O3S.C2HF3O2/c14-17(15,10-1-2-10)13-9-3-6-16-11(7-9)4-5-12-8-11;3-2(4,5)1(6)7/h9-10,12-13H,1-8H2;(H,6,7)/t9-,11+;/m0./s1.
What are the key properties of N-[(5R,9S)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
N-[(5R,9S)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 374.38 g/mol, XLogP of 0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,9S)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).