2-(4-chlorophenyl)sulfanyl-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one

C20H21ClN2O3S — CID 86928896

IUPAC2-(4-chlorophenyl)sulfanyl-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1
InChIInChI=1S/C20H21ClN2O3S/c1-14(27-18-8-4-16(21)5-9-18)19(25)22-10-12-23(13-11-22)20(26)15-2-6-17(24)7-3-15/h2-9,14,24H,10-13H2,1H3
InChIKeyOUPHUEFPJZZDKD-UHFFFAOYSA-N
MW404.92 g/mol
LogP3.51
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one

2-(4-chlorophenyl)sulfanyl-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 86928896) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one
PubChem CID86928896
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1
InChIInChI=1S/C20H21ClN2O3S/c1-14(27-18-8-4-16(21)5-9-18)19(25)22-10-12-23(13-11-22)20(26)15-2-6-17(24)7-3-15/h2-9,14,24H,10-13H2,1H3
InChIKeyOUPHUEFPJZZDKD-UHFFFAOYSA-N
XLogP3.51
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 46550455
(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 92662148
(2R)-2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 785177
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 10668383
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534102
2-(4-chlorophenyl)sulfanyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
CID 55378447
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 46584944
ethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate
CID 132899265
(2R)-2-amino-1-[4-(4-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119279414
[4-(4-chlorobenzoyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 110802860
2-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one
CID 110800282
1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 3859595

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one (CID 86928896) is 2-(4-chlorophenyl)sulfanyl-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one is CC(Sc1ccc(Cl)cc1)C(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is OUPHUEFPJZZDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-14(27-18-8-4-16(21)5-9-18)19(25)22-10-12-23(13-11-22)20(26)15-2-6-17(24)7-3-15/h2-9,14,24H,10-13H2,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one?
2-(4-chlorophenyl)sulfanyl-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 404.92 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 86928896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).