1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C18H27F3N2O4S2 — CID 118744740

IUPAC1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCCC3(CCCCN3S(C)(=O)=O)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O2S2.C2HF3O2/c1-14-6-7-15(21-14)12-17-10-5-9-16(13-17)8-3-4-11-18(16)22(2,19)20;3-2(4,5)1(6)7/h6-7H,3-5,8-13H2,1-2H3;(H,6,7)
InChIKeyZJNLFTOXCZTPQH-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.47
Rot. Bonds3

About 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118744740) has the molecular formula C18H27F3N2O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118744740
Molecular FormulaC18H27F3N2O4S2
Molecular Weight456.55 g/mol
Exact Mass456.14
IUPAC Name1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCCC3(CCCCN3S(C)(=O)=O)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O2S2.C2HF3O2/c1-14-6-7-15(21-14)12-17-10-5-9-16(13-17)8-3-4-11-18(16)22(2,19)20;3-2(4,5)1(6)7/h6-7H,3-5,8-13H2,1-2H3;(H,6,7)
InChIKeyZJNLFTOXCZTPQH-UHFFFAOYSA-N
XLogP3.47
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane
CID 118744741
1-Methyl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 118742309
1-Methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118744737
1-Methyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 118744738
1-Methylsulfonyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118744753
1-[2-(Dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118745562
(4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 127023081
N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]piperazine-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 145906595
2-[3-Methyl-1-[(5-methylsulfonylthiophen-2-yl)methyl]piperidin-2-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 154865285
5-[2-(4-ethylpiperazin-1-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 154891723
1-Methylsulfonyl-3a-phenyl-6-(thiophen-2-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 155824491
1-Methylsulfonyl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155824560

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118744740) is 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCCC3(CCCCN3S(C)(=O)=O)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is ZJNLFTOXCZTPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S2.C2HF3O2/c1-14-6-7-15(21-14)12-17-10-5-9-16(13-17)8-3-4-11-18(16)22(2,19)20;3-2(4,5)1(6)7/h6-7H,3-5,8-13H2,1-2H3;(H,6,7).
What are the key properties of 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 456.55 g/mol, XLogP of 3.47, 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[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).