N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid

C18H27F3N2O5S2 — CID 155825330

IUPACN-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NC[C@H]1CCC[C@]2(CCN(Cc3ccsc3)C2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O3S2.C2HF3O2/c1-2-23(19,20)17-10-15-4-3-6-16(21-15)7-8-18(13-16)11-14-5-9-22-12-14;3-2(4,5)1(6)7/h5,9,12,15,17H,2-4,6-8,10-11,13H2,1H3;(H,6,7)/t15-,16-;/m1./s1
InChIKeyAKMODPDJTGATRI-QNBGGDODSA-N
MW472.55 g/mol
LogP2.83
Rot. Bonds6

About N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid

N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155825330) has the molecular formula C18H27F3N2O5S2 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155825330
Molecular FormulaC18H27F3N2O5S2
Molecular Weight472.55 g/mol
Exact Mass472.13
IUPAC NameN-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NC[C@H]1CCC[C@]2(CCN(Cc3ccsc3)C2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O3S2.C2HF3O2/c1-2-23(19,20)17-10-15-4-3-6-16(21-15)7-8-18(13-16)11-14-5-9-22-12-14;3-2(4,5)1(6)7/h5,9,12,15,17H,2-4,6-8,10-11,13H2,1H3;(H,6,7)/t15-,16-;/m1./s1
InChIKeyAKMODPDJTGATRI-QNBGGDODSA-N
XLogP2.83
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (CID 155825330) is N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)NC[C@H]1CCC[C@]2(CCN(Cc3ccsc3)C2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is AKMODPDJTGATRI-QNBGGDODSA-N. The full InChI is InChI=1S/C16H26N2O3S2.C2HF3O2/c1-2-23(19,20)17-10-15-4-3-6-16(21-15)7-8-18(13-16)11-14-5-9-22-12-14;3-2(4,5)1(6)7/h5,9,12,15,17H,2-4,6-8,10-11,13H2,1H3;(H,6,7)/t15-,16-;/m1./s1.
What are the key properties of N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 472.55 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).