9-(4-ethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane

C16H23NO4S — CID 3734012

IUPAC9-(4-ethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESCCc1ccc(S(=O)(=O)N2CCC3(CC2)OCCCO3)cc1
InChIInChI=1S/C16H23NO4S/c1-2-14-4-6-15(7-5-14)22(18,19)17-10-8-16(9-11-17)20-12-3-13-21-16/h4-7H,2-3,8-13H2,1H3
InChIKeyMRISSYAEHLFSOH-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.17
Rot. Bonds3

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

9-(4-ethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (PubChem CID 3734012) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 9-(4-ethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(4-ethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
PubChem CID3734012
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name9-(4-ethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESCCc1ccc(S(=O)(=O)N2CCC3(CC2)OCCCO3)cc1
InChIInChI=1S/C16H23NO4S/c1-2-14-4-6-15(7-5-14)22(18,19)17-10-8-16(9-11-17)20-12-3-13-21-16/h4-7H,2-3,8-13H2,1H3
InChIKeyMRISSYAEHLFSOH-UHFFFAOYSA-N
XLogP2.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(4-ethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-(4-ethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (CID 3734012) is 9-(4-ethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-(4-ethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-(4-ethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is CCc1ccc(S(=O)(=O)N2CCC3(CC2)OCCCO3)cc1.
What is the InChIKey of 9-(4-ethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The InChIKey is MRISSYAEHLFSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-2-14-4-6-15(7-5-14)22(18,19)17-10-8-16(9-11-17)20-12-3-13-21-16/h4-7H,2-3,8-13H2,1H3.
What are the key properties of 9-(4-ethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
9-(4-ethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane has a molecular weight of 325.43 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-ethylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 3734012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).