8-(2,5-dimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

C15H21NO4S — CID 6467849

IUPAC8-(2,5-dimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C15H21NO4S/c1-12-3-4-13(2)14(11-12)21(17,18)16-7-5-15(6-8-16)19-9-10-20-15/h3-4,11H,5-10H2,1-2H3
InChIKeyMIBDDCZQHILWQK-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.83
Rot. Bonds2

About 8-(2,5-dimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

8-(2,5-dimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 6467849) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 8-(2,5-dimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(2,5-dimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID6467849
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name8-(2,5-dimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C15H21NO4S/c1-12-3-4-13(2)14(11-12)21(17,18)16-7-5-15(6-8-16)19-9-10-20-15/h3-4,11H,5-10H2,1-2H3
InChIKeyMIBDDCZQHILWQK-UHFFFAOYSA-N
XLogP1.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-(2,5-dimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (CID 6467849) is 8-(2,5-dimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(2,5-dimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(2,5-dimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is Cc1ccc(C)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1.
What is the InChIKey of 8-(2,5-dimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is MIBDDCZQHILWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-12-3-4-13(2)14(11-12)21(17,18)16-7-5-15(6-8-16)19-9-10-20-15/h3-4,11H,5-10H2,1-2H3.
What are the key properties of 8-(2,5-dimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
8-(2,5-dimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 311.40 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dimethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 6467849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).