7-[2-(4-fluorophenoxy)-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C16H22FNO3S — CID 168907445

IUPAC7-[2-(4-fluorophenoxy)-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCC(C)(CN1CCC2(C1)CS(=O)(=O)C2)Oc1ccc(F)cc1
InChIInChI=1S/C16H22FNO3S/c1-15(2,21-14-5-3-13(17)4-6-14)9-18-8-7-16(10-18)11-22(19,20)12-16/h3-6H,7-12H2,1-2H3
InChIKeyWMTPSODRJGVTQM-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.10
Rot. Bonds4

About 7-[2-(4-fluorophenoxy)-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[2-(4-fluorophenoxy)-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168907445) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is 7-[2-(4-fluorophenoxy)-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[2-(4-fluorophenoxy)-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168907445
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Name7-[2-(4-fluorophenoxy)-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCC(C)(CN1CCC2(C1)CS(=O)(=O)C2)Oc1ccc(F)cc1
InChIInChI=1S/C16H22FNO3S/c1-15(2,21-14-5-3-13(17)4-6-14)9-18-8-7-16(10-18)11-22(19,20)12-16/h3-6H,7-12H2,1-2H3
InChIKeyWMTPSODRJGVTQM-UHFFFAOYSA-N
XLogP2.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[2-(4-fluorophenoxy)-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide with MolForge

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Related Compounds

7-[2-(2-fluorophenoxy)-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907684
2-[2-(4-chlorophenoxy)-2-methylpropyl]-2,7-diazaspiro[4.4]nonane
CID 82038740
7-[(2S)-2-[4-(trifluoromethyl)phenoxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907683
7-[(2R)-2-[4-(trifluoromethyl)phenoxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907431
7-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
CID 168907516
7-[(2S)-2-(3,4-difluorophenoxy)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
CID 168907429
7-[(2R)-2-(3,4-difluorophenoxy)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
CID 168907559
ethane;1-fluoro-4-(2-methylbutan-2-yloxy)benzene
CID 144811052
7-[(2S)-2-fluoro-3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907503
7-[[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]methyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
CID 168907572
(5R)-7-[(2R)-2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide
CID 168907410
3-ethyl-1-[2-(4-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 63148518

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-fluorophenoxy)-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[2-(4-fluorophenoxy)-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168907445) is 7-[2-(4-fluorophenoxy)-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[2-(4-fluorophenoxy)-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[2-(4-fluorophenoxy)-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is CC(C)(CN1CCC2(C1)CS(=O)(=O)C2)Oc1ccc(F)cc1.
What is the InChIKey of 7-[2-(4-fluorophenoxy)-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is WMTPSODRJGVTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-15(2,21-14-5-3-13(17)4-6-14)9-18-8-7-16(10-18)11-22(19,20)12-16/h3-6H,7-12H2,1-2H3.
What are the key properties of 7-[2-(4-fluorophenoxy)-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[2-(4-fluorophenoxy)-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 327.42 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-fluorophenoxy)-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168907445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).