[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-fluoro-2-iodophenyl)methanone

C15H18FIN2O3S — CID 55686594

IUPAC[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-fluoro-2-iodophenyl)methanone
SMILESO=C(c1ccc(F)cc1I)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H18FIN2O3S/c16-11-1-2-13(14(17)9-11)15(20)19-6-4-18(5-7-19)12-3-8-23(21,22)10-12/h1-2,9,12H,3-8,10H2
InChIKeyKLCBDRHFVZRXTD-UHFFFAOYSA-N
MW452.29 g/mol
LogP1.38
Rot. Bonds2

About [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-fluoro-2-iodophenyl)methanone

[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-fluoro-2-iodophenyl)methanone (PubChem CID 55686594) has the molecular formula C15H18FIN2O3S and a molecular weight of 452.29 g/mol. Its IUPAC name is [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-fluoro-2-iodophenyl)methanone.

Molecular Properties

Compound Name[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-fluoro-2-iodophenyl)methanone
PubChem CID55686594
Molecular FormulaC15H18FIN2O3S
Molecular Weight452.29 g/mol
Exact Mass452.01
IUPAC Name[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-fluoro-2-iodophenyl)methanone
SMILESO=C(c1ccc(F)cc1I)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H18FIN2O3S/c16-11-1-2-13(14(17)9-11)15(20)19-6-4-18(5-7-19)12-3-8-23(21,22)10-12/h1-2,9,12H,3-8,10H2
InChIKeyKLCBDRHFVZRXTD-UHFFFAOYSA-N
XLogP1.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 18230331
(4-fluoro-2-iodophenyl)-piperidin-1-ylmethanone
CID 103615017
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone
CID 8530163
(2,3-dichlorophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 134033948
(4-fluoro-2-iodophenyl)-(3-methylazetidin-1-yl)methanone
CID 172646487
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 31429655
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 31429653
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(furan-3-yl)methanone
CID 47126271
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 7304650
(2-anilinophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 71944338
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone
CID 17437748
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone
CID 31482465

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-fluoro-2-iodophenyl)methanone?
The IUPAC name of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-fluoro-2-iodophenyl)methanone (CID 55686594) is [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-fluoro-2-iodophenyl)methanone.
What is the SMILES notation for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-fluoro-2-iodophenyl)methanone?
The canonical SMILES for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-fluoro-2-iodophenyl)methanone is O=C(c1ccc(F)cc1I)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-fluoro-2-iodophenyl)methanone?
The InChIKey is KLCBDRHFVZRXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FIN2O3S/c16-11-1-2-13(14(17)9-11)15(20)19-6-4-18(5-7-19)12-3-8-23(21,22)10-12/h1-2,9,12H,3-8,10H2.
What are the key properties of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-fluoro-2-iodophenyl)methanone?
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-fluoro-2-iodophenyl)methanone has a molecular weight of 452.29 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-fluoro-2-iodophenyl)methanone is sourced from PubChem (CID 55686594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).