1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-methylphenyl)sulfonylpropan-1-one

C17H23NO5S — CID 23790021

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C17H23NO5S/c1-14-2-4-15(5-3-14)24(20,21)13-6-16(19)18-9-7-17(8-10-18)22-11-12-23-17/h2-5H,6-13H2,1H3
InChIKeyOLSFKNVZJGDRSY-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.52
Rot. Bonds4

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-methylphenyl)sulfonylpropan-1-one

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-methylphenyl)sulfonylpropan-1-one (PubChem CID 23790021) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-methylphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-methylphenyl)sulfonylpropan-1-one
PubChem CID23790021
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C17H23NO5S/c1-14-2-4-15(5-3-14)24(20,21)13-6-16(19)18-9-7-17(8-10-18)22-11-12-23-17/h2-5H,6-13H2,1H3
InChIKeyOLSFKNVZJGDRSY-UHFFFAOYSA-N
XLogP1.52
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-methylphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-methylphenyl)sulfonylpropan-1-one (CID 23790021) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-methylphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-methylphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-methylphenyl)sulfonylpropan-1-one is Cc1ccc(S(=O)(=O)CCC(=O)N2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-methylphenyl)sulfonylpropan-1-one?
The InChIKey is OLSFKNVZJGDRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-14-2-4-15(5-3-14)24(20,21)13-6-16(19)18-9-7-17(8-10-18)22-11-12-23-17/h2-5H,6-13H2,1H3.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-methylphenyl)sulfonylpropan-1-one?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-methylphenyl)sulfonylpropan-1-one has a molecular weight of 353.44 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-methylphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 23790021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).