8-(4-methylphenyl)sulfonyl-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C22H23F3N2O4S2 — CID 66901860

IUPAC8-(4-methylphenyl)sulfonyl-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)CN(Cc2ccc(SC(F)(F)F)cc2)C(=O)O3)cc1
InChIInChI=1S/C22H23F3N2O4S2/c1-16-2-8-19(9-3-16)33(29,30)27-12-10-21(11-13-27)15-26(20(28)31-21)14-17-4-6-18(7-5-17)32-22(23,24)25/h2-9H,10-15H2,1H3
InChIKeyGYGZIYPXNNVGMJ-UHFFFAOYSA-N
MW500.56 g/mol
LogP4.78
Rot. Bonds5

About 8-(4-methylphenyl)sulfonyl-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-(4-methylphenyl)sulfonyl-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 66901860) has the molecular formula C22H23F3N2O4S2 and a molecular weight of 500.56 g/mol. Its IUPAC name is 8-(4-methylphenyl)sulfonyl-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(4-methylphenyl)sulfonyl-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID66901860
Molecular FormulaC22H23F3N2O4S2
Molecular Weight500.56 g/mol
Exact Mass500.11
IUPAC Name8-(4-methylphenyl)sulfonyl-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)CN(Cc2ccc(SC(F)(F)F)cc2)C(=O)O3)cc1
InChIInChI=1S/C22H23F3N2O4S2/c1-16-2-8-19(9-3-16)33(29,30)27-12-10-21(11-13-27)15-26(20(28)31-21)14-17-4-6-18(7-5-17)32-22(23,24)25/h2-9H,10-15H2,1H3
InChIKeyGYGZIYPXNNVGMJ-UHFFFAOYSA-N
XLogP4.78
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-difluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901774
[3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777409
3-benzyl-8-[[4-(2-methylbutan-2-yl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901899
3-[(4-tert-butylphenyl)methyl]-8-[(2-methyl-5-nitrophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66902085
8-[(4-butoxyphenyl)methylsulfonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 15940643
3-benzyl-8-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 11993277
3-benzyl-6,9-bis-(4-methylphenyl)sulfonyl-1-oxa-3,6,9-triazacycloundecan-2-one
CID 10984666
4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperazin-2-one
CID 48560421
1'-(4-methylphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260663
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 166328482
3-[[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 24983793

Frequently Asked Questions

What is the IUPAC name of 8-(4-methylphenyl)sulfonyl-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(4-methylphenyl)sulfonyl-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 66901860) is 8-(4-methylphenyl)sulfonyl-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(4-methylphenyl)sulfonyl-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(4-methylphenyl)sulfonyl-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is Cc1ccc(S(=O)(=O)N2CCC3(CC2)CN(Cc2ccc(SC(F)(F)F)cc2)C(=O)O3)cc1.
What is the InChIKey of 8-(4-methylphenyl)sulfonyl-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is GYGZIYPXNNVGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4S2/c1-16-2-8-19(9-3-16)33(29,30)27-12-10-21(11-13-27)15-26(20(28)31-21)14-17-4-6-18(7-5-17)32-22(23,24)25/h2-9H,10-15H2,1H3.
What are the key properties of 8-(4-methylphenyl)sulfonyl-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-(4-methylphenyl)sulfonyl-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 500.56 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylphenyl)sulfonyl-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 66901860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).