2-(4-methylsulfonylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone

C17H23NO4S — CID 56870070

IUPAC2-(4-methylsulfonylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCC3(CCCO3)CC2)cc1
InChIInChI=1S/C17H23NO4S/c1-23(20,21)15-5-3-14(4-6-15)13-16(19)18-10-8-17(9-11-18)7-2-12-22-17/h3-6H,2,7-13H2,1H3
InChIKeyCIINGCXBSMPPIL-UHFFFAOYSA-N
MW337.44 g/mol
LogP1.80
Rot. Bonds3

About 2-(4-methylsulfonylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone

2-(4-methylsulfonylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone (PubChem CID 56870070) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
PubChem CID56870070
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name2-(4-methylsulfonylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCC3(CCCO3)CC2)cc1
InChIInChI=1S/C17H23NO4S/c1-23(20,21)15-5-3-14(4-6-15)13-16(19)18-10-8-17(9-11-18)7-2-12-22-17/h3-6H,2,7-13H2,1H3
InChIKeyCIINGCXBSMPPIL-UHFFFAOYSA-N
XLogP1.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-(Isopropylsulfonyl)phenyl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 49676750
2-(4-(Isopropylthio)phenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone
CID 56764664
1-[4-(Methoxymethyl)-2,8-diazaspiro[4.5]dec-2-yl]-2-[4-(methylsulfonyl)phenyl]-1-ethanone
CID 91910476
2-(4-(isopropylsulfonyl)phenyl)-N-(tetrahydro-2H-pyran-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 71796136
2-[4-(Difluoromethylsulfonyl)phenyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 71874458
2-[4-(difluoromethylsulfonyl)phenyl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 96327457
2-[4-(difluoromethylsulfonyl)phenyl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 96327458
2-[4-(difluoromethylsulfonyl)phenyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 96327459
1-[4-(3-Aminopropoxy)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone
CID 119662678
2-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 4069396
2-(4-(Isopropylsulfonyl)phenyl)-1-(piperidin-1-yl)ethanone
CID 16838371
1-(1,4-Dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-methylphenyl)sulfonylpropan-1-one
CID 23790021

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The IUPAC name of 2-(4-methylsulfonylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone (CID 56870070) is 2-(4-methylsulfonylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone is CS(=O)(=O)c1ccc(CC(=O)N2CCC3(CCCO3)CC2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The InChIKey is CIINGCXBSMPPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-23(20,21)15-5-3-14(4-6-15)13-16(19)18-10-8-17(9-11-18)7-2-12-22-17/h3-6H,2,7-13H2,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone?
2-(4-methylsulfonylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone has a molecular weight of 337.44 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone is sourced from PubChem (CID 56870070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).