7-(methoxymethyl)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C18H25F3N2O6S — CID 155866783

IUPAC7-(methoxymethyl)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(C)C2(C1)CN(S(=O)(=O)c1ccc(OC)cc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O4S.C2HF3O2/c1-17-9-13(10-21-2)8-16(17)11-18(12-16)23(19,20)15-6-4-14(22-3)5-7-15;3-2(4,5)1(6)7/h4-7,13H,8-12H2,1-3H3;(H,6,7)
InChIKeyYRSLBTOTZDVOTO-UHFFFAOYSA-N
MW454.47 g/mol
LogP1.67
Rot. Bonds5

About 7-(methoxymethyl)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

7-(methoxymethyl)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155866783) has the molecular formula C18H25F3N2O6S and a molecular weight of 454.47 g/mol. Its IUPAC name is 7-(methoxymethyl)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(methoxymethyl)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID155866783
Molecular FormulaC18H25F3N2O6S
Molecular Weight454.47 g/mol
Exact Mass454.14
IUPAC Name7-(methoxymethyl)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(C)C2(C1)CN(S(=O)(=O)c1ccc(OC)cc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O4S.C2HF3O2/c1-17-9-13(10-21-2)8-16(17)11-18(12-16)23(19,20)15-6-4-14(22-3)5-7-15;3-2(4,5)1(6)7/h4-7,13H,8-12H2,1-3H3;(H,6,7)
InChIKeyYRSLBTOTZDVOTO-UHFFFAOYSA-N
XLogP1.67
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octan-2-yl]-2-(2-methoxyphenoxy)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155866499
3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 121092316
2-[(2-fluorophenyl)methyl]-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155842720
1-[8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid
CID 155847913
2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681809
N-hydroxy-2-[1-(4-methoxyphenyl)sulfonyl-3,5,5-trimethyl-4-oxo-1,3-diazinan-2-yl]acetamide
CID 139845074
[2-(3-chlorophenyl)sulfonyl-5-methyl-2,5-diazaspiro[3.4]octan-7-yl]methanol
CID 131695551
[5-methyl-7-(pyridin-3-yloxymethyl)-2,5-diazaspiro[3.4]octan-2-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155866543
2-(4-fluorophenyl)sulfonyl-7-(4-methoxyphenyl)sulfonyl-2,7-diazaspiro[3.5]nonane
CID 118386146
9-(3-methoxyphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155858080
3-cyclobutyl-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-ol
CID 156603922
1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine
CID 63978614

Frequently Asked Questions

What is the IUPAC name of 7-(methoxymethyl)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(methoxymethyl)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155866783) is 7-(methoxymethyl)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(methoxymethyl)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(methoxymethyl)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is COCC1CN(C)C2(C1)CN(S(=O)(=O)c1ccc(OC)cc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(methoxymethyl)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is YRSLBTOTZDVOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S.C2HF3O2/c1-17-9-13(10-21-2)8-16(17)11-18(12-16)23(19,20)15-6-4-14(22-3)5-7-15;3-2(4,5)1(6)7/h4-7,13H,8-12H2,1-3H3;(H,6,7).
What are the key properties of 7-(methoxymethyl)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
7-(methoxymethyl)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 454.47 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methoxymethyl)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).