(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)piperazin-1-yl]methanone

C16H21FN2O3S — CID 118016919

IUPAC(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCNCC1c1ccccc1F
InChIInChI=1S/C16H21FN2O3S/c17-14-4-2-1-3-13(14)15-11-18-7-8-19(15)16(20)12-5-9-23(21,22)10-6-12/h1-4,12,15,18H,5-11H2
InChIKeyMDSTUDXLCZDPCB-UHFFFAOYSA-N
MW340.42 g/mol
LogP1.12
Rot. Bonds2

About (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)piperazin-1-yl]methanone

(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 118016919) has the molecular formula C16H21FN2O3S and a molecular weight of 340.42 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID118016919
Molecular FormulaC16H21FN2O3S
Molecular Weight340.42 g/mol
Exact Mass340.13
IUPAC Name(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCNCC1c1ccccc1F
InChIInChI=1S/C16H21FN2O3S/c17-14-4-2-1-3-13(14)15-11-18-7-8-19(15)16(20)12-5-9-23(21,22)10-6-12/h1-4,12,15,18H,5-11H2
InChIKeyMDSTUDXLCZDPCB-UHFFFAOYSA-N
XLogP1.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)piperazin-1-yl]methanone
CID 118016881
[2-(2-chlorophenyl)piperazin-1-yl]-cyclopentylmethanone
CID 120739912
4-(1,1-dioxothiane-4-carbonyl)-3-(2-fluorophenyl)-N'-hydroxypiperazine-1-carboximidamide
CID 123170342
(1,1-dioxothiolan-3-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120736331
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 118013333
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 118013302
[2-(3-chlorophenyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 120802900
[2-(2-methoxyphenyl)piperazin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride
CID 120733424
[2-(2,4-difluorophenyl)piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 158337331
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]methanone
CID 118013362
[(2R,4R)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-[(3S)-pyrrolidin-3-yl]methanone
CID 125135127
[(2R,4R)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone
CID 124691859

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)piperazin-1-yl]methanone (CID 118016919) is (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)piperazin-1-yl]methanone is O=C(C1CCS(=O)(=O)CC1)N1CCNCC1c1ccccc1F.
What is the InChIKey of (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is MDSTUDXLCZDPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3S/c17-14-4-2-1-3-13(14)15-11-18-7-8-19(15)16(20)12-5-9-23(21,22)10-6-12/h1-4,12,15,18H,5-11H2.
What are the key properties of (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)piperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 340.42 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 118016919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).