8-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C17H25F3N2O6S2 — CID 118743617

IUPAC8-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCOC3(COCCN(S(C)(=O)=O)C3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O4S2.C2HF3O2/c1-13-3-4-14(22-13)9-16-5-8-21-15(10-16)11-17(23(2,18)19)6-7-20-12-15;3-2(4,5)1(6)7/h3-4H,5-12H2,1-2H3;(H,6,7)
InChIKeyVLEGISPOXWXLRB-UHFFFAOYSA-N
MW474.52 g/mol
LogP1.55
Rot. Bonds3

About 8-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

8-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 118743617) has the molecular formula C17H25F3N2O6S2 and a molecular weight of 474.52 g/mol. Its IUPAC name is 8-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
PubChem CID118743617
Molecular FormulaC17H25F3N2O6S2
Molecular Weight474.52 g/mol
Exact Mass474.11
IUPAC Name8-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCOC3(COCCN(S(C)(=O)=O)C3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O4S2.C2HF3O2/c1-13-3-4-14(22-13)9-16-5-8-21-15(10-16)11-17(23(2,18)19)6-7-20-12-15;3-2(4,5)1(6)7/h3-4H,5-12H2,1-2H3;(H,6,7)
InChIKeyVLEGISPOXWXLRB-UHFFFAOYSA-N
XLogP1.55
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 118743617) is 8-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCOC3(COCCN(S(C)(=O)=O)C3)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The InChIKey is VLEGISPOXWXLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S2.C2HF3O2/c1-13-3-4-14(22-13)9-16-5-8-21-15(10-16)11-17(23(2,18)19)6-7-20-12-15;3-2(4,5)1(6)7/h3-4H,5-12H2,1-2H3;(H,6,7).
What are the key properties of 8-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
8-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 474.52 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).