[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone

C16H20ClFN2O3S — CID 42923947

IUPAC[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C16H20ClFN2O3S/c17-15-9-14(18)2-1-12(15)10-19-4-6-20(7-5-19)16(21)13-3-8-24(22,23)11-13/h1-2,9,13H,3-8,10-11H2
InChIKeyKBBBUNMOMDBMQI-UHFFFAOYSA-N
MW374.87 g/mol
LogP1.56
Rot. Bonds3

About [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone (PubChem CID 42923947) has the molecular formula C16H20ClFN2O3S and a molecular weight of 374.87 g/mol. Its IUPAC name is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone.

Molecular Properties

Compound Name[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
PubChem CID42923947
Molecular FormulaC16H20ClFN2O3S
Molecular Weight374.87 g/mol
Exact Mass374.09
IUPAC Name[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C16H20ClFN2O3S/c17-15-9-14(18)2-1-12(15)10-19-4-6-20(7-5-19)16(21)13-3-8-24(22,23)11-13/h1-2,9,13H,3-8,10-11H2
InChIKeyKBBBUNMOMDBMQI-UHFFFAOYSA-N
XLogP1.56
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
The IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone (CID 42923947) is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone.
What is the SMILES notation for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
The canonical SMILES for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone is O=C(C1CCS(=O)(=O)C1)N1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
The InChIKey is KBBBUNMOMDBMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O3S/c17-15-9-14(18)2-1-12(15)10-19-4-6-20(7-5-19)16(21)13-3-8-24(22,23)11-13/h1-2,9,13H,3-8,10-11H2.
What are the key properties of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone has a molecular weight of 374.87 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone is sourced from PubChem (CID 42923947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).