8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C16H23F3N2O6S2 — CID 155845848

IUPAC8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCOCC2(CN(Cc3cccs3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O4S2.C2HF3O2/c1-22(17,18)16-5-6-19-12-14(11-16)10-15(4-7-20-14)9-13-3-2-8-21-13;3-2(4,5)1(6)7/h2-3,8H,4-7,9-12H2,1H3;(H,6,7)
InChIKeyXRNGGWKDGYDJOH-UHFFFAOYSA-N
MW460.50 g/mol
LogP1.24
Rot. Bonds3

About 8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 155845848) has the molecular formula C16H23F3N2O6S2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
PubChem CID155845848
Molecular FormulaC16H23F3N2O6S2
Molecular Weight460.50 g/mol
Exact Mass460.09
IUPAC Name8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCOCC2(CN(Cc3cccs3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O4S2.C2HF3O2/c1-22(17,18)16-5-6-19-12-14(11-16)10-15(4-7-20-14)9-13-3-2-8-21-13;3-2(4,5)1(6)7/h2-3,8H,4-7,9-12H2,1H3;(H,6,7)
InChIKeyXRNGGWKDGYDJOH-UHFFFAOYSA-N
XLogP1.24
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373129
N-methyl-N-[[7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828898
3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155839283
10-cyclopropylsulfonyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155834780
N,N-dimethyl-2-[(6R)-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine
CID 97373035
9-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155823971
(8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155831962
(6R)-8-methylsulfonyl-4-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373142
4-[(5-methylfuran-2-yl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 118743620
8-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 131650651
(6S)-4-[(4-methoxyphenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373139
1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155847721

Frequently Asked Questions

What is the IUPAC name of 8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 155845848) is 8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCOCC2(CN(Cc3cccs3)CCO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The InChIKey is XRNGGWKDGYDJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S2.C2HF3O2/c1-22(17,18)16-5-6-19-12-14(11-16)10-15(4-7-20-14)9-13-3-2-8-21-13;3-2(4,5)1(6)7/h2-3,8H,4-7,9-12H2,1H3;(H,6,7).
What are the key properties of 8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 460.50 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).