1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C17H25F3N2O4S2 — CID 118744737

IUPAC1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CCCN3S(C)(=O)=O)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O2S2.C2HF3O2/c1-13-4-5-14(20-13)12-16-10-7-15(8-11-16)6-3-9-17(15)21(2,18)19;3-2(4,5)1(6)7/h4-5H,3,6-12H2,1-2H3;(H,6,7)
InChIKeyRDOQGFNYENXSLK-UHFFFAOYSA-N
MW442.53 g/mol
LogP3.08
Rot. Bonds3

About 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118744737) has the molecular formula C17H25F3N2O4S2 and a molecular weight of 442.53 g/mol. Its IUPAC name is 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118744737
Molecular FormulaC17H25F3N2O4S2
Molecular Weight442.53 g/mol
Exact Mass442.12
IUPAC Name1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CCCN3S(C)(=O)=O)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O2S2.C2HF3O2/c1-13-4-5-14(20-13)12-16-10-7-15(8-11-16)6-3-9-17(15)21(2,18)19;3-2(4,5)1(6)7/h4-5H,3,6-12H2,1-2H3;(H,6,7)
InChIKeyRDOQGFNYENXSLK-UHFFFAOYSA-N
XLogP3.08
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118744737) is 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCC3(CCCN3S(C)(=O)=O)CC2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is RDOQGFNYENXSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S2.C2HF3O2/c1-13-4-5-14(20-13)12-16-10-7-15(8-11-16)6-3-9-17(15)21(2,18)19;3-2(4,5)1(6)7/h4-5H,3,6-12H2,1-2H3;(H,6,7).
What are the key properties of 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 442.53 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).