8-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

C22H35NO4S — CID 3808337

IUPAC8-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c(C(C)C)c1
InChIInChI=1S/C22H35NO4S/c1-15(2)18-13-19(16(3)4)21(20(14-18)17(5)6)28(24,25)23-9-7-22(8-10-23)26-11-12-27-22/h13-17H,7-12H2,1-6H3
InChIKeyOQEOBURRUSGAEL-UHFFFAOYSA-N
MW409.59 g/mol
LogP4.58
Rot. Bonds5

About 8-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

8-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 3808337) has the molecular formula C22H35NO4S and a molecular weight of 409.59 g/mol. Its IUPAC name is 8-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID3808337
Molecular FormulaC22H35NO4S
Molecular Weight409.59 g/mol
Exact Mass409.23
IUPAC Name8-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c(C(C)C)c1
InChIInChI=1S/C22H35NO4S/c1-15(2)18-13-19(16(3)4)21(20(14-18)17(5)6)28(24,25)23-9-7-22(8-10-23)26-11-12-27-22/h13-17H,7-12H2,1-6H3
InChIKeyOQEOBURRUSGAEL-UHFFFAOYSA-N
XLogP4.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.59
LogP ≤ 54.58
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-tri(propan-2-yl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (CID 3808337) is 8-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c(C(C)C)c1.
What is the InChIKey of 8-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is OQEOBURRUSGAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO4S/c1-15(2)18-13-19(16(3)4)21(20(14-18)17(5)6)28(24,25)23-9-7-22(8-10-23)26-11-12-27-22/h13-17H,7-12H2,1-6H3.
What are the key properties of 8-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
8-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 409.59 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 3808337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).