2-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone

C17H17ClFN3OS — CID 18456380

IUPAC2-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
SMILESO=C(CSc1ccc(F)cc1Cl)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C17H17ClFN3OS/c18-15-11-13(19)1-2-16(15)24-12-17(23)22-9-7-21(8-10-22)14-3-5-20-6-4-14/h1-6,11H,7-10,12H2
InChIKeyPIZKQAAATIWDRB-UHFFFAOYSA-N
MW365.86 g/mol
LogP3.32
Rot. Bonds4

About 2-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone

2-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone (PubChem CID 18456380) has the molecular formula C17H17ClFN3OS and a molecular weight of 365.86 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
PubChem CID18456380
Molecular FormulaC17H17ClFN3OS
Molecular Weight365.86 g/mol
Exact Mass365.08
IUPAC Name2-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
SMILESO=C(CSc1ccc(F)cc1Cl)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C17H17ClFN3OS/c18-15-11-13(19)1-2-16(15)24-12-17(23)22-9-7-21(8-10-22)14-3-5-20-6-4-14/h1-6,11H,7-10,12H2
InChIKeyPIZKQAAATIWDRB-UHFFFAOYSA-N
XLogP3.32
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone (CID 18456380) is 2-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone is O=C(CSc1ccc(F)cc1Cl)N1CCN(c2ccncc2)CC1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
The InChIKey is PIZKQAAATIWDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3OS/c18-15-11-13(19)1-2-16(15)24-12-17(23)22-9-7-21(8-10-22)14-3-5-20-6-4-14/h1-6,11H,7-10,12H2.
What are the key properties of 2-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
2-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone has a molecular weight of 365.86 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 18456380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).