2-(4-bromo-8-chloronaphthalen-1-yl)sulfanyl-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone

C22H20BrClN2O2S — CID 4065738

IUPAC2-(4-bromo-8-chloronaphthalen-1-yl)sulfanyl-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(Br)c2cccc(Cl)c12)N1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C22H20BrClN2O2S/c23-18-8-9-20(22-17(18)2-1-3-19(22)24)29-14-21(28)26-12-10-25(11-13-26)15-4-6-16(27)7-5-15/h1-9,27H,10-14H2
InChIKeyPJQSOZSDKQTKLX-UHFFFAOYSA-N
MW491.84 g/mol
LogP5.40
Rot. Bonds4

About 2-(4-bromo-8-chloronaphthalen-1-yl)sulfanyl-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone

2-(4-bromo-8-chloronaphthalen-1-yl)sulfanyl-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone (PubChem CID 4065738) has the molecular formula C22H20BrClN2O2S and a molecular weight of 491.84 g/mol. Its IUPAC name is 2-(4-bromo-8-chloronaphthalen-1-yl)sulfanyl-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-8-chloronaphthalen-1-yl)sulfanyl-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
PubChem CID4065738
Molecular FormulaC22H20BrClN2O2S
Molecular Weight491.84 g/mol
Exact Mass490.01
IUPAC Name2-(4-bromo-8-chloronaphthalen-1-yl)sulfanyl-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(Br)c2cccc(Cl)c12)N1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C22H20BrClN2O2S/c23-18-8-9-20(22-17(18)2-1-3-19(22)24)29-14-21(28)26-12-10-25(11-13-26)15-4-6-16(27)7-5-15/h1-9,27H,10-14H2
InChIKeyPJQSOZSDKQTKLX-UHFFFAOYSA-N
XLogP5.40
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.84
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-8-chloronaphthalen-1-yl)sulfanyl-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromo-8-chloronaphthalen-1-yl)sulfanyl-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone (CID 4065738) is 2-(4-bromo-8-chloronaphthalen-1-yl)sulfanyl-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-8-chloronaphthalen-1-yl)sulfanyl-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromo-8-chloronaphthalen-1-yl)sulfanyl-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone is O=C(CSc1ccc(Br)c2cccc(Cl)c12)N1CCN(c2ccc(O)cc2)CC1.
What is the InChIKey of 2-(4-bromo-8-chloronaphthalen-1-yl)sulfanyl-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is PJQSOZSDKQTKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN2O2S/c23-18-8-9-20(22-17(18)2-1-3-19(22)24)29-14-21(28)26-12-10-25(11-13-26)15-4-6-16(27)7-5-15/h1-9,27H,10-14H2.
What are the key properties of 2-(4-bromo-8-chloronaphthalen-1-yl)sulfanyl-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone?
2-(4-bromo-8-chloronaphthalen-1-yl)sulfanyl-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 491.84 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-8-chloronaphthalen-1-yl)sulfanyl-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4065738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).