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

C16H23F3N2O5S2 — CID 155824405

IUPACN-[(5R,9S)-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N[C@H]1CCO[C@]2(CCN(Cc3cccs3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O3S2.C2HF3O2/c1-21(17,18)15-12-4-7-19-14(9-12)5-6-16(11-14)10-13-3-2-8-20-13;3-2(4,5)1(6)7/h2-3,8,12,15H,4-7,9-11H2,1H3;(H,6,7)/t12-,14+;/m0./s1
InChIKeyBCBCHNQWMRUHCX-DSHXVJGRSA-N
MW444.50 g/mol
LogP2.05
Rot. Bonds4

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

N-[(5R,9S)-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155824405) has the molecular formula C16H23F3N2O5S2 and a molecular weight of 444.50 g/mol. Its IUPAC name is N-[(5R,9S)-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(5R,9S)-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155824405
Molecular FormulaC16H23F3N2O5S2
Molecular Weight444.50 g/mol
Exact Mass444.10
IUPAC NameN-[(5R,9S)-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N[C@H]1CCO[C@]2(CCN(Cc3cccs3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O3S2.C2HF3O2/c1-21(17,18)15-12-4-7-19-14(9-12)5-6-16(11-14)10-13-3-2-8-20-13;3-2(4,5)1(6)7/h2-3,8,12,15H,4-7,9-11H2,1H3;(H,6,7)/t12-,14+;/m0./s1
InChIKeyBCBCHNQWMRUHCX-DSHXVJGRSA-N
XLogP2.05
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5R,9S)-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(5R,9S)-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155824405) is N-[(5R,9S)-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(5R,9S)-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(5R,9S)-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)N[C@H]1CCO[C@]2(CCN(Cc3cccs3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(5R,9S)-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is BCBCHNQWMRUHCX-DSHXVJGRSA-N. The full InChI is InChI=1S/C14H22N2O3S2.C2HF3O2/c1-21(17,18)15-12-4-7-19-14(9-12)5-6-16(11-14)10-13-3-2-8-20-13;3-2(4,5)1(6)7/h2-3,8,12,15H,4-7,9-11H2,1H3;(H,6,7)/t12-,14+;/m0./s1.
What are the key properties of N-[(5R,9S)-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[(5R,9S)-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 444.50 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,9S)-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).