5-(methoxymethyl)-9-(4-methylphenyl)sulfonyl-3-oxa-9-azaspiro[5.5]undecane

C18H27NO4S — CID 118740786

IUPAC5-(methoxymethyl)-9-(4-methylphenyl)sulfonyl-3-oxa-9-azaspiro[5.5]undecane
SMILESCOCC1COCCC12CCN(S(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C18H27NO4S/c1-15-3-5-17(6-4-15)24(20,21)19-10-7-18(8-11-19)9-12-23-14-16(18)13-22-2/h3-6,16H,7-14H2,1-2H3
InChIKeyAAUHBRWDIFUYON-UHFFFAOYSA-N
MW353.48 g/mol
LogP2.45
Rot. Bonds4

About 5-(methoxymethyl)-9-(4-methylphenyl)sulfonyl-3-oxa-9-azaspiro[5.5]undecane

5-(methoxymethyl)-9-(4-methylphenyl)sulfonyl-3-oxa-9-azaspiro[5.5]undecane (PubChem CID 118740786) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is 5-(methoxymethyl)-9-(4-methylphenyl)sulfonyl-3-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name5-(methoxymethyl)-9-(4-methylphenyl)sulfonyl-3-oxa-9-azaspiro[5.5]undecane
PubChem CID118740786
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name5-(methoxymethyl)-9-(4-methylphenyl)sulfonyl-3-oxa-9-azaspiro[5.5]undecane
SMILESCOCC1COCCC12CCN(S(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C18H27NO4S/c1-15-3-5-17(6-4-15)24(20,21)19-10-7-18(8-11-19)9-12-23-14-16(18)13-22-2/h3-6,16H,7-14H2,1-2H3
InChIKeyAAUHBRWDIFUYON-UHFFFAOYSA-N
XLogP2.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-9-(4-methylphenyl)sulfonyl-3-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 5-(methoxymethyl)-9-(4-methylphenyl)sulfonyl-3-oxa-9-azaspiro[5.5]undecane (CID 118740786) is 5-(methoxymethyl)-9-(4-methylphenyl)sulfonyl-3-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 5-(methoxymethyl)-9-(4-methylphenyl)sulfonyl-3-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 5-(methoxymethyl)-9-(4-methylphenyl)sulfonyl-3-oxa-9-azaspiro[5.5]undecane is COCC1COCCC12CCN(S(=O)(=O)c1ccc(C)cc1)CC2.
What is the InChIKey of 5-(methoxymethyl)-9-(4-methylphenyl)sulfonyl-3-oxa-9-azaspiro[5.5]undecane?
The InChIKey is AAUHBRWDIFUYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-15-3-5-17(6-4-15)24(20,21)19-10-7-18(8-11-19)9-12-23-14-16(18)13-22-2/h3-6,16H,7-14H2,1-2H3.
What are the key properties of 5-(methoxymethyl)-9-(4-methylphenyl)sulfonyl-3-oxa-9-azaspiro[5.5]undecane?
5-(methoxymethyl)-9-(4-methylphenyl)sulfonyl-3-oxa-9-azaspiro[5.5]undecane has a molecular weight of 353.48 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-9-(4-methylphenyl)sulfonyl-3-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 118740786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).