8-(2,4,6-trimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

C16H23NO4S — CID 2242111

IUPAC8-(2,4,6-trimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCc1cc(C)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c(C)c1
InChIInChI=1S/C16H23NO4S/c1-12-10-13(2)15(14(3)11-12)22(18,19)17-6-4-16(5-7-17)20-8-9-21-16/h10-11H,4-9H2,1-3H3
InChIKeyNBCNTUWMIHZTJX-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.14
Rot. Bonds2

About 8-(2,4,6-trimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

8-(2,4,6-trimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 2242111) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 8-(2,4,6-trimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(2,4,6-trimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID2242111
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name8-(2,4,6-trimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCc1cc(C)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c(C)c1
InChIInChI=1S/C16H23NO4S/c1-12-10-13(2)15(14(3)11-12)22(18,19)17-6-4-16(5-7-17)20-8-9-21-16/h10-11H,4-9H2,1-3H3
InChIKeyNBCNTUWMIHZTJX-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2,4,6-trimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-(2,4,6-trimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (CID 2242111) is 8-(2,4,6-trimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(2,4,6-trimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(2,4,6-trimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is Cc1cc(C)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c(C)c1.
What is the InChIKey of 8-(2,4,6-trimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is NBCNTUWMIHZTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-12-10-13(2)15(14(3)11-12)22(18,19)17-6-4-16(5-7-17)20-8-9-21-16/h10-11H,4-9H2,1-3H3.
What are the key properties of 8-(2,4,6-trimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
8-(2,4,6-trimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 325.43 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4,6-trimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 2242111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).