3-[(4-methylphenyl)sulfanylmethyl]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decane

C24H31NO2S2 — CID 132574259

IUPAC3-[(4-methylphenyl)sulfanylmethyl]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decane
SMILESCc1ccc(SCC2CC3(CCCCC3)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H31NO2S2/c1-19-6-10-22(11-7-19)28-17-21-16-24(14-4-3-5-15-24)18-25(21)29(26,27)23-12-8-20(2)9-13-23/h6-13,21H,3-5,14-18H2,1-2H3
InChIKeyUADPQCQZNXHIAN-UHFFFAOYSA-N
MW429.65 g/mol
LogP5.81
Rot. Bonds5

About 3-[(4-methylphenyl)sulfanylmethyl]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decane

3-[(4-methylphenyl)sulfanylmethyl]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decane (PubChem CID 132574259) has the molecular formula C24H31NO2S2 and a molecular weight of 429.65 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfanylmethyl]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfanylmethyl]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decane
PubChem CID132574259
Molecular FormulaC24H31NO2S2
Molecular Weight429.65 g/mol
Exact Mass429.18
IUPAC Name3-[(4-methylphenyl)sulfanylmethyl]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decane
SMILESCc1ccc(SCC2CC3(CCCCC3)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H31NO2S2/c1-19-6-10-22(11-7-19)28-17-21-16-24(14-4-3-5-15-24)18-25(21)29(26,27)23-12-8-20(2)9-13-23/h6-13,21H,3-5,14-18H2,1-2H3
InChIKeyUADPQCQZNXHIAN-UHFFFAOYSA-N
XLogP5.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]methanol
CID 15707467
4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102531055
2-(4-methylphenyl)sulfonyl-3-(nitromethyl)-2-azaspiro[4.5]decane
CID 51032313
2-(4-methylphenyl)sulfonyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-azaspiro[4.5]decane
CID 122216127
1-[[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine
CID 78099254
2-(fluoromethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 134964505
6-(benzenesulfonyl)-7-methyl-6-azaspiro[3.4]octane
CID 168897842
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane
CID 165177345
2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102531052
4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonane
CID 15398609
(3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10063837

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfanylmethyl]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decane?
The IUPAC name of 3-[(4-methylphenyl)sulfanylmethyl]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decane (CID 132574259) is 3-[(4-methylphenyl)sulfanylmethyl]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decane.
What is the SMILES notation for 3-[(4-methylphenyl)sulfanylmethyl]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decane?
The canonical SMILES for 3-[(4-methylphenyl)sulfanylmethyl]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decane is Cc1ccc(SCC2CC3(CCCCC3)CN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfanylmethyl]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decane?
The InChIKey is UADPQCQZNXHIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2S2/c1-19-6-10-22(11-7-19)28-17-21-16-24(14-4-3-5-15-24)18-25(21)29(26,27)23-12-8-20(2)9-13-23/h6-13,21H,3-5,14-18H2,1-2H3.
What are the key properties of 3-[(4-methylphenyl)sulfanylmethyl]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decane?
3-[(4-methylphenyl)sulfanylmethyl]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decane has a molecular weight of 429.65 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfanylmethyl]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decane is sourced from PubChem (CID 132574259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).