9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane

C16H23FN2O3S — CID 97372209

IUPAC9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane
SMILESCS(=O)(=O)N1CCOCC12CCN(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C16H23FN2O3S/c1-23(20,21)19-10-11-22-13-16(19)6-8-18(9-7-16)12-14-2-4-15(17)5-3-14/h2-5H,6-13H2,1H3
InChIKeyGDAZPUFUOKFLMS-UHFFFAOYSA-N
MW342.44 g/mol
LogP1.45
Rot. Bonds3

About 9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane

9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane (PubChem CID 97372209) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is 9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane
PubChem CID97372209
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane
SMILESCS(=O)(=O)N1CCOCC12CCN(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C16H23FN2O3S/c1-23(20,21)19-10-11-22-13-16(19)6-8-18(9-7-16)12-14-2-4-15(17)5-3-14/h2-5H,6-13H2,1H3
InChIKeyGDAZPUFUOKFLMS-UHFFFAOYSA-N
XLogP1.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane (CID 97372209) is 9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane is CS(=O)(=O)N1CCOCC12CCN(Cc1ccc(F)cc1)CC2.
What is the InChIKey of 9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane?
The InChIKey is GDAZPUFUOKFLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-23(20,21)19-10-11-22-13-16(19)6-8-18(9-7-16)12-14-2-4-15(17)5-3-14/h2-5H,6-13H2,1H3.
What are the key properties of 9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane?
9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane has a molecular weight of 342.44 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 97372209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).