7,7-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane

C17H23NO4S — CID 71789665

IUPAC7,7-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane
SMILESCc1ccc(/C=C/S(=O)(=O)N2CC3(COC(C)(C)OC3)C2)cc1
InChIInChI=1S/C17H23NO4S/c1-14-4-6-15(7-5-14)8-9-23(19,20)18-10-17(11-18)12-21-16(2,3)22-13-17/h4-9H,10-13H2,1-3H3/b9-8+
InChIKeyBIRYDQOBNXIHHL-CMDGGOBGSA-N
MW337.44 g/mol
LogP2.38
Rot. Bonds3

About 7,7-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane

7,7-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane (PubChem CID 71789665) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 7,7-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane.

Molecular Properties

Compound Name7,7-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane
PubChem CID71789665
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name7,7-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane
SMILESCc1ccc(/C=C/S(=O)(=O)N2CC3(COC(C)(C)OC3)C2)cc1
InChIInChI=1S/C17H23NO4S/c1-14-4-6-15(7-5-14)8-9-23(19,20)18-10-17(11-18)12-21-16(2,3)22-13-17/h4-9H,10-13H2,1-3H3/b9-8+
InChIKeyBIRYDQOBNXIHHL-CMDGGOBGSA-N
XLogP2.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane?
The IUPAC name of 7,7-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane (CID 71789665) is 7,7-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane.
What is the SMILES notation for 7,7-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane?
The canonical SMILES for 7,7-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane is Cc1ccc(/C=C/S(=O)(=O)N2CC3(COC(C)(C)OC3)C2)cc1.
What is the InChIKey of 7,7-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane?
The InChIKey is BIRYDQOBNXIHHL-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-14-4-6-15(7-5-14)8-9-23(19,20)18-10-17(11-18)12-21-16(2,3)22-13-17/h4-9H,10-13H2,1-3H3/b9-8+.
What are the key properties of 7,7-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane?
7,7-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane has a molecular weight of 337.44 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane is sourced from PubChem (CID 71789665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).