7-[3-(3,4-difluorophenyl)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

C16H21F2NO2S — CID 168907528

IUPAC7-[3-(3,4-difluorophenyl)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(CCCc3ccc(F)c(F)c3)CC2)C1
InChIInChI=1S/C16H21F2NO2S/c17-14-4-3-13(10-15(14)18)2-1-7-19-8-5-16(6-9-19)11-22(20,21)12-16/h3-4,10H,1-2,5-9,11-12H2
InChIKeyGQUSBTZMWPLXHD-UHFFFAOYSA-N
MW329.41 g/mol
LogP2.41
Rot. Bonds4

About 7-[3-(3,4-difluorophenyl)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

7-[3-(3,4-difluorophenyl)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (PubChem CID 168907528) has the molecular formula C16H21F2NO2S and a molecular weight of 329.41 g/mol. Its IUPAC name is 7-[3-(3,4-difluorophenyl)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.

Molecular Properties

Compound Name7-[3-(3,4-difluorophenyl)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
PubChem CID168907528
Molecular FormulaC16H21F2NO2S
Molecular Weight329.41 g/mol
Exact Mass329.13
IUPAC Name7-[3-(3,4-difluorophenyl)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(CCCc3ccc(F)c(F)c3)CC2)C1
InChIInChI=1S/C16H21F2NO2S/c17-14-4-3-13(10-15(14)18)2-1-7-19-8-5-16(6-9-19)11-22(20,21)12-16/h3-4,10H,1-2,5-9,11-12H2
InChIKeyGQUSBTZMWPLXHD-UHFFFAOYSA-N
XLogP2.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-[3-(3,4-difluorophenyl)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide with MolForge

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Related Compounds

1-(2,4-Difluorophenethyl)-4-(phenylsulfonyl)piperidine
CID 9885465
1-(2,4-Difluorophenethyl)-4-(4-fluorophenylsulfonyl)piperidine
CID 10861900
4-Benzenesulfonyl-1-[2-(2,4-difluoro-phenyl)-ethyl]-4-fluoro-piperidine
CID 44387746
4-Phenethyl-1lambda~6~,4-thiazinane-1,1-dione
CID 318456
4-(3-Phenylpropyl)-1,4-thiazinane 1,1-dioxide
CID 318457
Piperidine, 4-(ethylsulfonyl)-1-methyl-4-phenyl-, hydrochloride
CID 3063884
4-[(2,4-Difluorophenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 2806246
1-[2-(2,4-Difluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonylpiperidine
CID 44511383
1-(Allylsulfonyl)-3-[2-(2,6-difluorophenyl)ethyl]piperidine
CID 45175834
1-((3-Fluorobenzyl)sulfonyl)-4-(methylsulfonyl)piperidine
CID 71805709
4-Benzylidene-1-(2-methylsulfonylethyl)piperidine
CID 71861800
3-Methyl-4-[3-[4-(trifluoromethyl)phenyl]propyl]-1,4-thiazinane 1,1-dioxide
CID 71979084

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3,4-difluorophenyl)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The IUPAC name of 7-[3-(3,4-difluorophenyl)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (CID 168907528) is 7-[3-(3,4-difluorophenyl)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.
What is the SMILES notation for 7-[3-(3,4-difluorophenyl)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The canonical SMILES for 7-[3-(3,4-difluorophenyl)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is O=S1(=O)CC2(CCN(CCCc3ccc(F)c(F)c3)CC2)C1.
What is the InChIKey of 7-[3-(3,4-difluorophenyl)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The InChIKey is GQUSBTZMWPLXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2S/c17-14-4-3-13(10-15(14)18)2-1-7-19-8-5-16(6-9-19)11-22(20,21)12-16/h3-4,10H,1-2,5-9,11-12H2.
What are the key properties of 7-[3-(3,4-difluorophenyl)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
7-[3-(3,4-difluorophenyl)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide has a molecular weight of 329.41 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3,4-difluorophenyl)propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is sourced from PubChem (CID 168907528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).