4-[(E)-2-phenylethenyl]sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane

C16H21NO4S — CID 71801637

IUPAC4-[(E)-2-phenylethenyl]sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H21NO4S/c18-22(19,13-6-15-4-2-1-3-5-15)17-9-12-21-16(14-17)7-10-20-11-8-16/h1-6,13H,7-12,14H2/b13-6+
InChIKeyFMYDPLWDEWVZJY-AWNIVKPZSA-N
MW323.41 g/mol
LogP1.87
Rot. Bonds3

About 4-[(E)-2-phenylethenyl]sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane

4-[(E)-2-phenylethenyl]sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane (PubChem CID 71801637) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 4-[(E)-2-phenylethenyl]sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name4-[(E)-2-phenylethenyl]sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane
PubChem CID71801637
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name4-[(E)-2-phenylethenyl]sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H21NO4S/c18-22(19,13-6-15-4-2-1-3-5-15)17-9-12-21-16(14-17)7-10-20-11-8-16/h1-6,13H,7-12,14H2/b13-6+
InChIKeyFMYDPLWDEWVZJY-AWNIVKPZSA-N
XLogP1.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-phenylethenyl]sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane?
The IUPAC name of 4-[(E)-2-phenylethenyl]sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane (CID 71801637) is 4-[(E)-2-phenylethenyl]sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane.
What is the SMILES notation for 4-[(E)-2-phenylethenyl]sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane?
The canonical SMILES for 4-[(E)-2-phenylethenyl]sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane is O=S(=O)(/C=C/c1ccccc1)N1CCOC2(CCOCC2)C1.
What is the InChIKey of 4-[(E)-2-phenylethenyl]sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane?
The InChIKey is FMYDPLWDEWVZJY-AWNIVKPZSA-N. The full InChI is InChI=1S/C16H21NO4S/c18-22(19,13-6-15-4-2-1-3-5-15)17-9-12-21-16(14-17)7-10-20-11-8-16/h1-6,13H,7-12,14H2/b13-6+.
What are the key properties of 4-[(E)-2-phenylethenyl]sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane?
4-[(E)-2-phenylethenyl]sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane has a molecular weight of 323.41 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-phenylethenyl]sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane is sourced from PubChem (CID 71801637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).