[2-(2,4-difluorophenyl)piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone

C17H21F2NO3S — CID 158337331

IUPAC[2-(2,4-difluorophenyl)piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCCCC1c1ccc(F)cc1F
InChIInChI=1S/C17H21F2NO3S/c18-13-4-5-14(15(19)11-13)16-3-1-2-8-20(16)17(21)12-6-9-24(22,23)10-7-12/h4-5,11-12,16H,1-3,6-10H2
InChIKeyGQSYKTSZMIQPNJ-UHFFFAOYSA-N
MW357.42 g/mol
LogP2.84
Rot. Bonds2

About [2-(2,4-difluorophenyl)piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone

[2-(2,4-difluorophenyl)piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 158337331) has the molecular formula C17H21F2NO3S and a molecular weight of 357.42 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID158337331
Molecular FormulaC17H21F2NO3S
Molecular Weight357.42 g/mol
Exact Mass357.12
IUPAC Name[2-(2,4-difluorophenyl)piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCCCC1c1ccc(F)cc1F
InChIInChI=1S/C17H21F2NO3S/c18-13-4-5-14(15(19)11-13)16-3-1-2-8-20(16)17(21)12-6-9-24(22,23)10-7-12/h4-5,11-12,16H,1-3,6-10H2
InChIKeyGQSYKTSZMIQPNJ-UHFFFAOYSA-N
XLogP2.84
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)piperazin-1-yl]methanone
CID 118016919
(1,1-dioxothiolan-3-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120736331
2-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]piperidine-1-carboxamide
CID 154250205
[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
CID 159602952
4-(1,1-dioxothiane-4-carbonyl)-3-(2-fluorophenyl)-N'-hydroxypiperazine-1-carboximidamide
CID 123170342
(2S)-1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 125119691
2-(2,4-difluorophenyl)pyrrolidin-1-amine
CID 83531554
cyclopentyl-[(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 95057646
[2-(2,4-difluorophenyl)pyrrolidin-1-yl]-(6-methoxypyrimidin-4-yl)methanone
CID 138023713
[(2S)-2-(4-chlorophenyl)azetidin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone
CID 97217115
[(2R)-2-(4-chlorophenyl)azetidin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone
CID 97217116

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [2-(2,4-difluorophenyl)piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone (CID 158337331) is [2-(2,4-difluorophenyl)piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [2-(2,4-difluorophenyl)piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [2-(2,4-difluorophenyl)piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone is O=C(C1CCS(=O)(=O)CC1)N1CCCCC1c1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluorophenyl)piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is GQSYKTSZMIQPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO3S/c18-13-4-5-14(15(19)11-13)16-3-1-2-8-20(16)17(21)12-6-9-24(22,23)10-7-12/h4-5,11-12,16H,1-3,6-10H2.
What are the key properties of [2-(2,4-difluorophenyl)piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone?
[2-(2,4-difluorophenyl)piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 357.42 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluorophenyl)piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 158337331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).