8-(benzenesulfonyl)-3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decane

C21H32N2O3S — CID 131678624

IUPAC8-(benzenesulfonyl)-3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decane
SMILESCC1CCCN(CC2CC3(CCN(S(=O)(=O)c4ccccc4)CC3)CO2)C1
InChIInChI=1S/C21H32N2O3S/c1-18-6-5-11-22(15-18)16-19-14-21(17-26-19)9-12-23(13-10-21)27(24,25)20-7-3-2-4-8-20/h2-4,7-8,18-19H,5-6,9-17H2,1H3
InChIKeyDAUUMTSXCGXEHK-UHFFFAOYSA-N
MW392.57 g/mol
LogP2.98
Rot. Bonds4

About 8-(benzenesulfonyl)-3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decane

8-(benzenesulfonyl)-3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decane (PubChem CID 131678624) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(benzenesulfonyl)-3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decane
PubChem CID131678624
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name8-(benzenesulfonyl)-3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decane
SMILESCC1CCCN(CC2CC3(CCN(S(=O)(=O)c4ccccc4)CC3)CO2)C1
InChIInChI=1S/C21H32N2O3S/c1-18-6-5-11-22(15-18)16-19-14-21(17-26-19)9-12-23(13-10-21)27(24,25)20-7-3-2-4-8-20/h2-4,7-8,18-19H,5-6,9-17H2,1H3
InChIKeyDAUUMTSXCGXEHK-UHFFFAOYSA-N
XLogP2.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-(benzenesulfonyl)-3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decane with MolForge

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Related Compounds

1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol
CID 131678633
3-[(3-methylpiperidin-1-yl)methyl]-8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155867730
(3S,4R)-1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-4-methylpiperidin-3-ol;2,2,2-trifluoroacetic acid
CID 155867071
1-[[8-(2-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 155868398
(3R)-3-methyl-1-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]piperidine
CID 92865689
(3R)-3-(methoxymethyl)-8-(3-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decane
CID 97473995
1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine
CID 46287394
1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine
CID 46287400
(3R)-1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine
CID 92865653
1-(benzenesulfonyl)-4,4-dimethylpiperidine
CID 58376409
1-[[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine
CID 46287422
7-(benzenesulfonyl)-2-oxa-7-azaspiro[3.5]nonane
CID 97399392

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-(benzenesulfonyl)-3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decane (CID 131678624) is 8-(benzenesulfonyl)-3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(benzenesulfonyl)-3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(benzenesulfonyl)-3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decane is CC1CCCN(CC2CC3(CCN(S(=O)(=O)c4ccccc4)CC3)CO2)C1.
What is the InChIKey of 8-(benzenesulfonyl)-3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decane?
The InChIKey is DAUUMTSXCGXEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-18-6-5-11-22(15-18)16-19-14-21(17-26-19)9-12-23(13-10-21)27(24,25)20-7-3-2-4-8-20/h2-4,7-8,18-19H,5-6,9-17H2,1H3.
What are the key properties of 8-(benzenesulfonyl)-3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decane?
8-(benzenesulfonyl)-3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decane has a molecular weight of 392.57 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 131678624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).