9-(2,4-dimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane

C16H23NO4S — CID 90510512

IUPAC9-(2,4-dimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)OCCCO3)c(C)c1
InChIInChI=1S/C16H23NO4S/c1-13-4-5-15(14(2)12-13)22(18,19)17-8-6-16(7-9-17)20-10-3-11-21-16/h4-5,12H,3,6-11H2,1-2H3
InChIKeyALWUZFNFLXXTEH-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.22
Rot. Bonds2

About 9-(2,4-dimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane

9-(2,4-dimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (PubChem CID 90510512) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 9-(2,4-dimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(2,4-dimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
PubChem CID90510512
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name9-(2,4-dimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)OCCCO3)c(C)c1
InChIInChI=1S/C16H23NO4S/c1-13-4-5-15(14(2)12-13)22(18,19)17-8-6-16(7-9-17)20-10-3-11-21-16/h4-5,12H,3,6-11H2,1-2H3
InChIKeyALWUZFNFLXXTEH-UHFFFAOYSA-N
XLogP2.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-(2,4-dimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(2,4-dimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-(2,4-dimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (CID 90510512) is 9-(2,4-dimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-(2,4-dimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-(2,4-dimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is Cc1ccc(S(=O)(=O)N2CCC3(CC2)OCCCO3)c(C)c1.
What is the InChIKey of 9-(2,4-dimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The InChIKey is ALWUZFNFLXXTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-13-4-5-15(14(2)12-13)22(18,19)17-8-6-16(7-9-17)20-10-3-11-21-16/h4-5,12H,3,6-11H2,1-2H3.
What are the key properties of 9-(2,4-dimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
9-(2,4-dimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane has a molecular weight of 325.43 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-dimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 90510512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).