3-(3,4-difluorophenyl)-1-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropan-1-one

C17H21F2NO3S — CID 168907590

IUPAC3-(3,4-difluorophenyl)-1-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropan-1-one
SMILESCC(Cc1ccc(F)c(F)c1)C(=O)N1CCC2(CC1)CS(=O)(=O)C2
InChIInChI=1S/C17H21F2NO3S/c1-12(8-13-2-3-14(18)15(19)9-13)16(21)20-6-4-17(5-7-20)10-24(22,23)11-17/h2-3,9,12H,4-8,10-11H2,1H3
InChIKeyVFUZCOLTIINPCW-UHFFFAOYSA-N
MW357.42 g/mol
LogP2.18
Rot. Bonds3

About 3-(3,4-difluorophenyl)-1-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropan-1-one

3-(3,4-difluorophenyl)-1-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropan-1-one (PubChem CID 168907590) has the molecular formula C17H21F2NO3S and a molecular weight of 357.42 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropan-1-one
PubChem CID168907590
Molecular FormulaC17H21F2NO3S
Molecular Weight357.42 g/mol
Exact Mass357.12
IUPAC Name3-(3,4-difluorophenyl)-1-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropan-1-one
SMILESCC(Cc1ccc(F)c(F)c1)C(=O)N1CCC2(CC1)CS(=O)(=O)C2
InChIInChI=1S/C17H21F2NO3S/c1-12(8-13-2-3-14(18)15(19)9-13)16(21)20-6-4-17(5-7-20)10-24(22,23)11-17/h2-3,9,12H,4-8,10-11H2,1H3
InChIKeyVFUZCOLTIINPCW-UHFFFAOYSA-N
XLogP2.18
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
(3R)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124692606
(2R)-3-(3-fluorophenyl)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2-methylpropan-1-one
CID 95607196
7-[(2R)-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
CID 168907498
3-(3-hydroxy-4-methylphenyl)-2-methyl-1-piperidin-1-ylpropan-1-one
CID 66609867
(3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid
CID 124692592
(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 95250770
(2R)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 95250771
3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid
CID 122065991
3-fluoro-1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 119258373
4-(3,4-difluorophenyl)-3-methylbutanoic acid
CID 82935908

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropan-1-one?
The IUPAC name of 3-(3,4-difluorophenyl)-1-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropan-1-one (CID 168907590) is 3-(3,4-difluorophenyl)-1-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropan-1-one.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropan-1-one?
The canonical SMILES for 3-(3,4-difluorophenyl)-1-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropan-1-one is CC(Cc1ccc(F)c(F)c1)C(=O)N1CCC2(CC1)CS(=O)(=O)C2.
What is the InChIKey of 3-(3,4-difluorophenyl)-1-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropan-1-one?
The InChIKey is VFUZCOLTIINPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO3S/c1-12(8-13-2-3-14(18)15(19)9-13)16(21)20-6-4-17(5-7-20)10-24(22,23)11-17/h2-3,9,12H,4-8,10-11H2,1H3.
What are the key properties of 3-(3,4-difluorophenyl)-1-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropan-1-one?
3-(3,4-difluorophenyl)-1-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropan-1-one has a molecular weight of 357.42 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropan-1-one is sourced from PubChem (CID 168907590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).