2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decane

C16H24N2O2S — CID 56713352

IUPAC2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decane
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CCNCC3)C2)cc1
InChIInChI=1S/C16H24N2O2S/c1-21(19,20)15-4-2-14(3-5-15)12-18-11-8-16(13-18)6-9-17-10-7-16/h2-5,17H,6-13H2,1H3
InChIKeyATYYGQFOAAXIHU-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.67
Rot. Bonds3

About 2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decane

2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decane (PubChem CID 56713352) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decane
PubChem CID56713352
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decane
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CCNCC3)C2)cc1
InChIInChI=1S/C16H24N2O2S/c1-21(19,20)15-4-2-14(3-5-15)12-18-11-8-16(13-18)6-9-17-10-7-16/h2-5,17H,6-13H2,1H3
InChIKeyATYYGQFOAAXIHU-UHFFFAOYSA-N
XLogP1.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(4-Methylsulfanylphenyl)methylamino]ethyl]benzenesulfonamide
CID 4719675
N-[(4-tert-butylphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
CID 42919839
1-[1-(4-Benzenesulfonyl-phenyl)-ethyl]-piperazine
CID 44312081
Piperazine, 1-((4-(methylthio)phenyl)methyl)-, monomethanesulfonate
CID 3042109
4-(4-Methylbenzenesulfonyl)piperidine hydrochloride
CID 2761094
N-methyl-4-(methylsulfonyl)benzenemethanamine
CID 22386825
N-[(4-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
CID 42919838
N-{1-[4-(methylsulfonyl)phenyl]propyl}cyclopentanamine
CID 50982811
1-[4-[[(4-Methylsulfonylphenyl)methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 53555293
2-[4-[[(4-Methylsulfonylphenyl)methylamino]methyl]piperidin-1-yl]ethanol
CID 53560120
2-[(4-Methylsulfanylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
CID 56665487
[1-(4-Methanesulfonylphenyl)ethyl](methyl)amine
CID 16774571

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decane?
The IUPAC name of 2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decane (CID 56713352) is 2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decane is CS(=O)(=O)c1ccc(CN2CCC3(CCNCC3)C2)cc1.
What is the InChIKey of 2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decane?
The InChIKey is ATYYGQFOAAXIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-21(19,20)15-4-2-14(3-5-15)12-18-11-8-16(13-18)6-9-17-10-7-16/h2-5,17H,6-13H2,1H3.
What are the key properties of 2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decane?
2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decane has a molecular weight of 308.45 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 56713352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).