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

C20H23ClN2O2S — CID 987992

IUPAC(2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(N2CCN(C(=O)[C@@H](C)Sc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H23ClN2O2S/c1-15(26-19-9-3-16(21)4-10-19)20(24)23-13-11-22(12-14-23)17-5-7-18(25-2)8-6-17/h3-10,15H,11-14H2,1-2H3/t15-/m1/s1
InChIKeyIZMJHNYTIKCDOH-OAHLLOKOSA-N
MW390.94 g/mol
LogP4.18
Rot. Bonds5

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

(2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 987992) has the molecular formula C20H23ClN2O2S and a molecular weight of 390.94 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID987992
Molecular FormulaC20H23ClN2O2S
Molecular Weight390.94 g/mol
Exact Mass390.12
IUPAC Name(2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(N2CCN(C(=O)[C@@H](C)Sc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H23ClN2O2S/c1-15(26-19-9-3-16(21)4-10-19)20(24)23-13-11-22(12-14-23)17-5-7-18(25-2)8-6-17/h3-10,15H,11-14H2,1-2H3/t15-/m1/s1
InChIKeyIZMJHNYTIKCDOH-OAHLLOKOSA-N
XLogP4.18
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 10668383
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 7759872
2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 46771977
2-(4-methoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 132760012
(2S)-2-(4-methoxyphenyl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 28632965
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3-chlorophenyl)sulfanylpropan-1-one
CID 10644381
(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
ethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate
CID 132899265
2-(4-chlorophenyl)sulfanyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
CID 55378447
2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 43904564
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 39073793

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 987992) is (2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is COc1ccc(N2CCN(C(=O)[C@@H](C)Sc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of (2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is IZMJHNYTIKCDOH-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23ClN2O2S/c1-15(26-19-9-3-16(21)4-10-19)20(24)23-13-11-22(12-14-23)17-5-7-18(25-2)8-6-17/h3-10,15H,11-14H2,1-2H3/t15-/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
(2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 390.94 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 987992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).