9-(2,4,6-trimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane

C17H25NO4S — CID 90510525

IUPAC9-(2,4,6-trimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESCc1cc(C)c(S(=O)(=O)N2CCC3(CC2)OCCCO3)c(C)c1
InChIInChI=1S/C17H25NO4S/c1-13-11-14(2)16(15(3)12-13)23(19,20)18-7-5-17(6-8-18)21-9-4-10-22-17/h11-12H,4-10H2,1-3H3
InChIKeyHTMVCDHCMMFCAO-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.53
Rot. Bonds2

About 9-(2,4,6-trimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane

9-(2,4,6-trimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (PubChem CID 90510525) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 9-(2,4,6-trimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(2,4,6-trimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
PubChem CID90510525
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name9-(2,4,6-trimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESCc1cc(C)c(S(=O)(=O)N2CCC3(CC2)OCCCO3)c(C)c1
InChIInChI=1S/C17H25NO4S/c1-13-11-14(2)16(15(3)12-13)23(19,20)18-7-5-17(6-8-18)21-9-4-10-22-17/h11-12H,4-10H2,1-3H3
InChIKeyHTMVCDHCMMFCAO-UHFFFAOYSA-N
XLogP2.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(2,4,6-trimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-(2,4,6-trimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (CID 90510525) is 9-(2,4,6-trimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-(2,4,6-trimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-(2,4,6-trimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is Cc1cc(C)c(S(=O)(=O)N2CCC3(CC2)OCCCO3)c(C)c1.
What is the InChIKey of 9-(2,4,6-trimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The InChIKey is HTMVCDHCMMFCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-13-11-14(2)16(15(3)12-13)23(19,20)18-7-5-17(6-8-18)21-9-4-10-22-17/h11-12H,4-10H2,1-3H3.
What are the key properties of 9-(2,4,6-trimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
9-(2,4,6-trimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane has a molecular weight of 339.46 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4,6-trimethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 90510525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).